(3R,4S)-4-(4-bromo-2-phenylmethoxyphenyl)-3-[(3S)-3-hydroxy-3-(4-methylphenyl)propyl]-1-phenylazetidin-2-one

C32H30BrNO3 — CID 59782005

IUPAC(3R,4S)-4-(4-bromo-2-phenylmethoxyphenyl)-3-[(3S)-3-hydroxy-3-(4-methylphenyl)propyl]-1-phenylazetidin-2-one
SMILESCc1ccc([C@@H](O)CC[C@H]2C(=O)N(c3ccccc3)[C@@H]2c2ccc(Br)cc2OCc2ccccc2)cc1
InChIInChI=1S/C32H30BrNO3/c1-22-12-14-24(15-13-22)29(35)19-18-28-31(34(32(28)36)26-10-6-3-7-11-26)27-17-16-25(33)20-30(27)37-21-23-8-4-2-5-9-23/h2-17,20,28-29,31,35H,18-19,21H2,1H3/t28-,29+,31-/m1/s1
InChIKeyCZLLPWGBAOOCRX-ATNBEAFSSA-N
MW556.50 g/mol
LogP7.55
Rot. Bonds9

About (3R,4S)-4-(4-bromo-2-phenylmethoxyphenyl)-3-[(3S)-3-hydroxy-3-(4-methylphenyl)propyl]-1-phenylazetidin-2-one

(3R,4S)-4-(4-bromo-2-phenylmethoxyphenyl)-3-[(3S)-3-hydroxy-3-(4-methylphenyl)propyl]-1-phenylazetidin-2-one (PubChem CID 59782005) has the molecular formula C32H30BrNO3 and a molecular weight of 556.50 g/mol. Its IUPAC name is (3R,4S)-4-(4-bromo-2-phenylmethoxyphenyl)-3-[(3S)-3-hydroxy-3-(4-methylphenyl)propyl]-1-phenylazetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-4-(4-bromo-2-phenylmethoxyphenyl)-3-[(3S)-3-hydroxy-3-(4-methylphenyl)propyl]-1-phenylazetidin-2-one
PubChem CID59782005
Molecular FormulaC32H30BrNO3
Molecular Weight556.50 g/mol
Exact Mass555.14
IUPAC Name(3R,4S)-4-(4-bromo-2-phenylmethoxyphenyl)-3-[(3S)-3-hydroxy-3-(4-methylphenyl)propyl]-1-phenylazetidin-2-one
SMILESCc1ccc([C@@H](O)CC[C@H]2C(=O)N(c3ccccc3)[C@@H]2c2ccc(Br)cc2OCc2ccccc2)cc1
InChIInChI=1S/C32H30BrNO3/c1-22-12-14-24(15-13-22)29(35)19-18-28-31(34(32(28)36)26-10-6-3-7-11-26)27-17-16-25(33)20-30(27)37-21-23-8-4-2-5-9-23/h2-17,20,28-29,31,35H,18-19,21H2,1H3/t28-,29+,31-/m1/s1
InChIKeyCZLLPWGBAOOCRX-ATNBEAFSSA-N
XLogP7.55
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.50
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-(3-hydroxyphenyl)-2-phenylmethoxyphenyl]-1-phenylazetidin-2-one
CID 11983593
[4-[4-[(2R,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-phenylmethoxyphenyl]phenyl]phosphonic acid
CID 69188276
4-(4-bromo-2-phenylmethoxyphenyl)-3-methyl-1-phenylazetidin-2-one;1-(4-fluorophenyl)propan-1-ol
CID 143676086
CID 159959524
CID 159959524
(3R,4S)-1-(4-fluorophenyl)-3-[3-hydroxy-3-(4-methylphenyl)propyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one
CID 122227822
(3R,4S)-4-[4-(5-dimethoxyphosphorylcyclohepta-1,4-dien-1-yl)-2-phenylmethoxyphenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one
CID 143339454
(3R,4S)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-[4-(4-hydroxyphenyl)-2-phenylmethoxyphenyl]-1-phenylazetidin-2-one
CID 71034071
1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one
CID 58827441
(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-phenylphenyl)-1-phenylazetidin-2-one
CID 141160315
(3R)-3-[(3S)-3-hydroxy-3-phenylpropyl]-1,4-diphenylazetidin-2-one
CID 59733906
(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(2-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one
CID 69257560
[5-bromo-2-[(2S,3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-oxo-1-phenylazetidin-2-yl]phenyl] acetate
CID 59643928

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(4-bromo-2-phenylmethoxyphenyl)-3-[(3S)-3-hydroxy-3-(4-methylphenyl)propyl]-1-phenylazetidin-2-one?
The IUPAC name of (3R,4S)-4-(4-bromo-2-phenylmethoxyphenyl)-3-[(3S)-3-hydroxy-3-(4-methylphenyl)propyl]-1-phenylazetidin-2-one (CID 59782005) is (3R,4S)-4-(4-bromo-2-phenylmethoxyphenyl)-3-[(3S)-3-hydroxy-3-(4-methylphenyl)propyl]-1-phenylazetidin-2-one.
What is the SMILES notation for (3R,4S)-4-(4-bromo-2-phenylmethoxyphenyl)-3-[(3S)-3-hydroxy-3-(4-methylphenyl)propyl]-1-phenylazetidin-2-one?
The canonical SMILES for (3R,4S)-4-(4-bromo-2-phenylmethoxyphenyl)-3-[(3S)-3-hydroxy-3-(4-methylphenyl)propyl]-1-phenylazetidin-2-one is Cc1ccc([C@@H](O)CC[C@H]2C(=O)N(c3ccccc3)[C@@H]2c2ccc(Br)cc2OCc2ccccc2)cc1.
What is the InChIKey of (3R,4S)-4-(4-bromo-2-phenylmethoxyphenyl)-3-[(3S)-3-hydroxy-3-(4-methylphenyl)propyl]-1-phenylazetidin-2-one?
The InChIKey is CZLLPWGBAOOCRX-ATNBEAFSSA-N. The full InChI is InChI=1S/C32H30BrNO3/c1-22-12-14-24(15-13-22)29(35)19-18-28-31(34(32(28)36)26-10-6-3-7-11-26)27-17-16-25(33)20-30(27)37-21-23-8-4-2-5-9-23/h2-17,20,28-29,31,35H,18-19,21H2,1H3/t28-,29+,31-/m1/s1.
What are the key properties of (3R,4S)-4-(4-bromo-2-phenylmethoxyphenyl)-3-[(3S)-3-hydroxy-3-(4-methylphenyl)propyl]-1-phenylazetidin-2-one?
(3R,4S)-4-(4-bromo-2-phenylmethoxyphenyl)-3-[(3S)-3-hydroxy-3-(4-methylphenyl)propyl]-1-phenylazetidin-2-one has a molecular weight of 556.50 g/mol, XLogP of 7.55, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(4-bromo-2-phenylmethoxyphenyl)-3-[(3S)-3-hydroxy-3-(4-methylphenyl)propyl]-1-phenylazetidin-2-one is sourced from PubChem (CID 59782005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).