tert-butyl 2-[(4R,6S)-6-[(1E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

tert-butyl 2-[(4R,6S)-6-[(1E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

CAS: 147489-06-3

Formula: C32H36FNO4

SMILES: CC(C)(C)OC(=O)C[C@H]1C[C@H](OC(C)(C)O1)C=CC1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2N=C1C1CC1

IUPAC: tert-butyl 2-[(4R,6S)-6-[(1E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

InChI: InChI=1S/C32H36FNO4/c1-31(2,3)38-28(35)19-24-18-23(36-32(4,5)37-24)16-17-26-29(20-12-14-22(33)15-13-20)25-8-6-7-9-27(25)34-30(26)21-10-11-21/h6-9,12-17,21,23-24H,10-11,18-19H2,1-5H3/b17-16+/t23-,24-/m1/s1

Composition: C (74.25%), H (7.01%), F (3.67%), N (2.71%), O (12.36%)

Molar Mass: 517.641

Atom Count: 74

Heavy Atom Count: 38

Properties

Properties

Common Names	N/A
Aromatic Ring Count	3
Asymmetric Atom Count	2
Exact Mass	517.262836806
Formal Charge	0
FSP3	0.44
Hetero Ring Count	2
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	0
InChIKey	GTJPCLUSFUIHTP-KAAYJFPCSA-N
Lipinski's Rule of Five
Molar Refractivity	146.52
Topological Polar Surface Area	57.65
Polarizability	59.23
Ring Count	5
Rotatable Bond Count	8

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