3-[4-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(4-fluorophenyl)propanoic acid

C29H24ClFO3 — CID 59132665

IUPAC3-[4-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(4-fluorophenyl)propanoic acid
SMILESCc1cc(Cl)ccc1-c1cccc(COc2ccc(C(CC(=O)O)c3ccc(F)cc3)cc2)c1
InChIInChI=1S/C29H24ClFO3/c1-19-15-24(30)9-14-27(19)23-4-2-3-20(16-23)18-34-26-12-7-22(8-13-26)28(17-29(32)33)21-5-10-25(31)11-6-21/h2-16,28H,17-18H2,1H3,(H,32,33)
InChIKeyLKWCFRGQUOAKBV-UHFFFAOYSA-N
MW474.96 g/mol
LogP7.64
Rot. Bonds8

About 3-[4-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(4-fluorophenyl)propanoic acid

3-[4-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(4-fluorophenyl)propanoic acid (PubChem CID 59132665) has the molecular formula C29H24ClFO3 and a molecular weight of 474.96 g/mol. Its IUPAC name is 3-[4-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(4-fluorophenyl)propanoic acid
PubChem CID59132665
Molecular FormulaC29H24ClFO3
Molecular Weight474.96 g/mol
Exact Mass474.14
IUPAC Name3-[4-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(4-fluorophenyl)propanoic acid
SMILESCc1cc(Cl)ccc1-c1cccc(COc2ccc(C(CC(=O)O)c3ccc(F)cc3)cc2)c1
InChIInChI=1S/C29H24ClFO3/c1-19-15-24(30)9-14-27(19)23-4-2-3-20(16-23)18-34-26-12-7-22(8-13-26)28(17-29(32)33)21-5-10-25(31)11-6-21/h2-16,28H,17-18H2,1H3,(H,32,33)
InChIKeyLKWCFRGQUOAKBV-UHFFFAOYSA-N
XLogP7.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.96
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[4-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(4-fluorophenyl)propanoic acid with MolForge

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Related Compounds

(3S)-3-[4-[[3-(5-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid
CID 15603843
methyl 3-[4-[[3-(4-fluoro-2-methylphenyl)phenyl]methoxy]phenyl]propanoate
CID 58903192
2,2-dideuterio-3-[4-[[3-(4-ethoxy-2-methylphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 175112900
3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]butanoic acid
CID 51350137
3-(2-methylphenyl)-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid
CID 59132673
methyl 2-[5-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]-2-methyl-3-oxo-1H-isoindol-1-yl]acetate
CID 58990526
3-[4-[[3-(4-ethoxyphenyl)phenyl]methoxy]phenyl]butanoic acid
CID 71188659
methyl 2-[5-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]-3-hydroxy-2-methylisoindol-1-yl]acetate
CID 90689860
(3S)-3-(5-methyl-1,2-oxazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
CID 59300623
3-(dimethylamino)-3-[4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoic acid;ethane;methane
CID 143106387
(3S)-3-[bis(2-methylpropyl)amino]-3-[4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoic acid
CID 59132784
(3S)-3-(4-fluorophenyl)-3-(3-methylphenyl)propanoic acid
CID 42073733

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of 3-[4-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(4-fluorophenyl)propanoic acid (CID 59132665) is 3-[4-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-[4-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 3-[4-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(4-fluorophenyl)propanoic acid is Cc1cc(Cl)ccc1-c1cccc(COc2ccc(C(CC(=O)O)c3ccc(F)cc3)cc2)c1.
What is the InChIKey of 3-[4-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is LKWCFRGQUOAKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClFO3/c1-19-15-24(30)9-14-27(19)23-4-2-3-20(16-23)18-34-26-12-7-22(8-13-26)28(17-29(32)33)21-5-10-25(31)11-6-21/h2-16,28H,17-18H2,1H3,(H,32,33).
What are the key properties of 3-[4-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(4-fluorophenyl)propanoic acid?
3-[4-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 474.96 g/mol, XLogP of 7.64, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 59132665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).