4-(4-bromo-2-phenylmethoxyphenyl)-3-methyl-1-phenylazetidin-2-one;1-(4-fluorophenyl)propan-1-ol

C32H31BrFNO3 — CID 143676086

IUPAC4-(4-bromo-2-phenylmethoxyphenyl)-3-methyl-1-phenylazetidin-2-one;1-(4-fluorophenyl)propan-1-ol
SMILESCC1C(=O)N(c2ccccc2)C1c1ccc(Br)cc1OCc1ccccc1.CCC(O)c1ccc(F)cc1
InChIInChI=1S/C23H20BrNO2.C9H11FO/c1-16-22(25(23(16)26)19-10-6-3-7-11-19)20-13-12-18(24)14-21(20)27-15-17-8-4-2-5-9-17;1-2-9(11)7-3-5-8(10)6-4-7/h2-14,16,22H,15H2,1H3;3-6,9,11H,2H2,1H3
InChIKeyWALKOVXGHIYADU-UHFFFAOYSA-N
MW576.51 g/mol
LogP8.02
Rot. Bonds7

About 4-(4-bromo-2-phenylmethoxyphenyl)-3-methyl-1-phenylazetidin-2-one;1-(4-fluorophenyl)propan-1-ol

4-(4-bromo-2-phenylmethoxyphenyl)-3-methyl-1-phenylazetidin-2-one;1-(4-fluorophenyl)propan-1-ol (PubChem CID 143676086) has the molecular formula C32H31BrFNO3 and a molecular weight of 576.51 g/mol. Its IUPAC name is 4-(4-bromo-2-phenylmethoxyphenyl)-3-methyl-1-phenylazetidin-2-one;1-(4-fluorophenyl)propan-1-ol.

Molecular Properties

Compound Name4-(4-bromo-2-phenylmethoxyphenyl)-3-methyl-1-phenylazetidin-2-one;1-(4-fluorophenyl)propan-1-ol
PubChem CID143676086
Molecular FormulaC32H31BrFNO3
Molecular Weight576.51 g/mol
Exact Mass575.15
IUPAC Name4-(4-bromo-2-phenylmethoxyphenyl)-3-methyl-1-phenylazetidin-2-one;1-(4-fluorophenyl)propan-1-ol
SMILESCC1C(=O)N(c2ccccc2)C1c1ccc(Br)cc1OCc1ccccc1.CCC(O)c1ccc(F)cc1
InChIInChI=1S/C23H20BrNO2.C9H11FO/c1-16-22(25(23(16)26)19-10-6-3-7-11-19)20-13-12-18(24)14-21(20)27-15-17-8-4-2-5-9-17;1-2-9(11)7-3-5-8(10)6-4-7/h2-14,16,22H,15H2,1H3;3-6,9,11H,2H2,1H3
InChIKeyWALKOVXGHIYADU-UHFFFAOYSA-N
XLogP8.02
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.51
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4S)-4-(4-bromo-2-phenylmethoxyphenyl)-3-[(3S)-3-hydroxy-3-(4-methylphenyl)propyl]-1-phenylazetidin-2-one
CID 59782005
(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
CID 159959524
CID 159959524
(4R,5R)-5-(4-bromo-2-phenylmethoxyphenyl)-2-oxo-3-phenylimidazolidine-4-carboxylic acid
CID 69163950
methyl (4R,5R)-5-(4-bromo-2-phenylmethoxyphenyl)-2-oxo-3-phenylimidazolidine-4-carboxylate
CID 91589926
(4R,5R)-4-[2,4-bis(phenylmethoxy)phenyl]-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-3-(4-methoxyphenyl)-1,3-oxazolidin-2-one
CID 69164932
(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
ethane;1-(4-fluorophenyl)propan-1-ol;formaldehyde;methoxymethane;4-[4-(4-methylphenyl)-2-phenylmethoxyphenyl]azetidin-2-one
CID 143676071
(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
(3R,4S)-4-(4-bromophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one
CID 59643957
1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one
CID 58827441

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-phenylmethoxyphenyl)-3-methyl-1-phenylazetidin-2-one;1-(4-fluorophenyl)propan-1-ol?
The IUPAC name of 4-(4-bromo-2-phenylmethoxyphenyl)-3-methyl-1-phenylazetidin-2-one;1-(4-fluorophenyl)propan-1-ol (CID 143676086) is 4-(4-bromo-2-phenylmethoxyphenyl)-3-methyl-1-phenylazetidin-2-one;1-(4-fluorophenyl)propan-1-ol.
What is the SMILES notation for 4-(4-bromo-2-phenylmethoxyphenyl)-3-methyl-1-phenylazetidin-2-one;1-(4-fluorophenyl)propan-1-ol?
The canonical SMILES for 4-(4-bromo-2-phenylmethoxyphenyl)-3-methyl-1-phenylazetidin-2-one;1-(4-fluorophenyl)propan-1-ol is CC1C(=O)N(c2ccccc2)C1c1ccc(Br)cc1OCc1ccccc1.CCC(O)c1ccc(F)cc1.
What is the InChIKey of 4-(4-bromo-2-phenylmethoxyphenyl)-3-methyl-1-phenylazetidin-2-one;1-(4-fluorophenyl)propan-1-ol?
The InChIKey is WALKOVXGHIYADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrNO2.C9H11FO/c1-16-22(25(23(16)26)19-10-6-3-7-11-19)20-13-12-18(24)14-21(20)27-15-17-8-4-2-5-9-17;1-2-9(11)7-3-5-8(10)6-4-7/h2-14,16,22H,15H2,1H3;3-6,9,11H,2H2,1H3.
What are the key properties of 4-(4-bromo-2-phenylmethoxyphenyl)-3-methyl-1-phenylazetidin-2-one;1-(4-fluorophenyl)propan-1-ol?
4-(4-bromo-2-phenylmethoxyphenyl)-3-methyl-1-phenylazetidin-2-one;1-(4-fluorophenyl)propan-1-ol has a molecular weight of 576.51 g/mol, XLogP of 8.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-phenylmethoxyphenyl)-3-methyl-1-phenylazetidin-2-one;1-(4-fluorophenyl)propan-1-ol is sourced from PubChem (CID 143676086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).