2-(2,3-dimethylanilino)benzoic acid;2-(3-fluoro-4-phenylphenyl)propanoic acid

C30H28FNO4 — CID 70388178

IUPAC2-(2,3-dimethylanilino)benzoic acid;2-(3-fluoro-4-phenylphenyl)propanoic acid
SMILESCC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1.Cc1cccc(Nc2ccccc2C(=O)O)c1C
InChIInChI=1S/C15H13FO2.C15H15NO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11;1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h2-10H,1H3,(H,17,18);3-9,16H,1-2H3,(H,17,18)
InChIKeyXOQXHAXKZUJHQT-UHFFFAOYSA-N
MW485.56 g/mol
LogP7.43
Rot. Bonds6

About 2-(2,3-dimethylanilino)benzoic acid;2-(3-fluoro-4-phenylphenyl)propanoic acid

2-(2,3-dimethylanilino)benzoic acid;2-(3-fluoro-4-phenylphenyl)propanoic acid (PubChem CID 70388178) has the molecular formula C30H28FNO4 and a molecular weight of 485.56 g/mol. Its IUPAC name is 2-(2,3-dimethylanilino)benzoic acid;2-(3-fluoro-4-phenylphenyl)propanoic acid.

Molecular Properties

Compound Name2-(2,3-dimethylanilino)benzoic acid;2-(3-fluoro-4-phenylphenyl)propanoic acid
PubChem CID70388178
Molecular FormulaC30H28FNO4
Molecular Weight485.56 g/mol
Exact Mass485.20
IUPAC Name2-(2,3-dimethylanilino)benzoic acid;2-(3-fluoro-4-phenylphenyl)propanoic acid
SMILESCC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1.Cc1cccc(Nc2ccccc2C(=O)O)c1C
InChIInChI=1S/C15H13FO2.C15H15NO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11;1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h2-10H,1H3,(H,17,18);3-9,16H,1-2H3,(H,17,18)
InChIKeyXOQXHAXKZUJHQT-UHFFFAOYSA-N
XLogP7.43
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.56
LogP ≤ 57.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

sodium;2-(3-fluoro-4-phenylphenyl)propanoic acid;hydride
CID 172995337
sodium;carbonic acid;2-(3-fluoro-4-phenylphenyl)propanoic acid;hydride
CID 173161937
(2R)-2-(3-fluoro-4-phenylphenyl)-N-(2-methylphenyl)propanamide
CID 850709
CID 10739949
CID 10739949
2-[4-(3-chlorophenyl)-3-fluorophenyl]propanoic acid
CID 11572691
2-(3-fluoro-4-phenylphenyl)propanoyl chloride
CID 11032707
2-(4-methyl-3-phenylphenyl)propanoic acid
CID 117353578
(2R)-N-(2,5-dimethylphenyl)-2-(3-fluoro-4-phenylphenyl)propanamide
CID 850717
N-(2,4-dimethylphenyl)-2-(3-fluoro-4-phenylphenyl)propanamide
CID 11841736
1-bromopentane;2-(3-fluoro-4-phenylphenyl)propanoic acid
CID 174803768
deuterio 2-(2,3-dimethylanilino)benzoate
CID 175757896
ethyl (2R)-2-(3-fluoro-4-phenylphenyl)propanoate
CID 95242614

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylanilino)benzoic acid;2-(3-fluoro-4-phenylphenyl)propanoic acid?
The IUPAC name of 2-(2,3-dimethylanilino)benzoic acid;2-(3-fluoro-4-phenylphenyl)propanoic acid (CID 70388178) is 2-(2,3-dimethylanilino)benzoic acid;2-(3-fluoro-4-phenylphenyl)propanoic acid.
What is the SMILES notation for 2-(2,3-dimethylanilino)benzoic acid;2-(3-fluoro-4-phenylphenyl)propanoic acid?
The canonical SMILES for 2-(2,3-dimethylanilino)benzoic acid;2-(3-fluoro-4-phenylphenyl)propanoic acid is CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1.Cc1cccc(Nc2ccccc2C(=O)O)c1C.
What is the InChIKey of 2-(2,3-dimethylanilino)benzoic acid;2-(3-fluoro-4-phenylphenyl)propanoic acid?
The InChIKey is XOQXHAXKZUJHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FO2.C15H15NO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11;1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h2-10H,1H3,(H,17,18);3-9,16H,1-2H3,(H,17,18).
What are the key properties of 2-(2,3-dimethylanilino)benzoic acid;2-(3-fluoro-4-phenylphenyl)propanoic acid?
2-(2,3-dimethylanilino)benzoic acid;2-(3-fluoro-4-phenylphenyl)propanoic acid has a molecular weight of 485.56 g/mol, XLogP of 7.43, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylanilino)benzoic acid;2-(3-fluoro-4-phenylphenyl)propanoic acid is sourced from PubChem (CID 70388178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).