2-[4-[[N-(2-methylpropanoyl)anilino]methyl]phenyl]benzoic acid

C24H23NO3 — CID 162647867

IUPAC2-[4-[[N-(2-methylpropanoyl)anilino]methyl]phenyl]benzoic acid
SMILESCC(C)C(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C24H23NO3/c1-17(2)23(26)25(20-8-4-3-5-9-20)16-18-12-14-19(15-13-18)21-10-6-7-11-22(21)24(27)28/h3-15,17H,16H2,1-2H3,(H,27,28)
InChIKeyKMPUPVNGHDHCFQ-UHFFFAOYSA-N
MW373.45 g/mol
LogP5.24
Rot. Bonds6

About 2-[4-[[N-(2-methylpropanoyl)anilino]methyl]phenyl]benzoic acid

2-[4-[[N-(2-methylpropanoyl)anilino]methyl]phenyl]benzoic acid (PubChem CID 162647867) has the molecular formula C24H23NO3 and a molecular weight of 373.45 g/mol. Its IUPAC name is 2-[4-[[N-(2-methylpropanoyl)anilino]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[N-(2-methylpropanoyl)anilino]methyl]phenyl]benzoic acid
PubChem CID162647867
Molecular FormulaC24H23NO3
Molecular Weight373.45 g/mol
Exact Mass373.17
IUPAC Name2-[4-[[N-(2-methylpropanoyl)anilino]methyl]phenyl]benzoic acid
SMILESCC(C)C(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C24H23NO3/c1-17(2)23(26)25(20-8-4-3-5-9-20)16-18-12-14-19(15-13-18)21-10-6-7-11-22(21)24(27)28/h3-15,17H,16H2,1-2H3,(H,27,28)
InChIKeyKMPUPVNGHDHCFQ-UHFFFAOYSA-N
XLogP5.24
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.45
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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2-[4-[(3-methylbutan-2-ylideneamino)methyl]phenyl]benzoic acid
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2-[4-[[butanoyl-[(1S)-1-carboxy-2-methylpropyl]amino]methyl]phenyl]benzoic acid
CID 58153852
2-[N-(2-methylpropanoyl)anilino]acetic acid
CID 28764984
2-[4-[[[2-(4-methoxyphenyl)acetyl]-[3-(4-methoxyphenyl)propyl]amino]methyl]phenyl]benzoic acid
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2-[4-[[benzoyl(butyl)amino]methyl]phenyl]benzoic acid
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CID 110097432

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[N-(2-methylpropanoyl)anilino]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[N-(2-methylpropanoyl)anilino]methyl]phenyl]benzoic acid (CID 162647867) is 2-[4-[[N-(2-methylpropanoyl)anilino]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[N-(2-methylpropanoyl)anilino]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[N-(2-methylpropanoyl)anilino]methyl]phenyl]benzoic acid is CC(C)C(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1.
What is the InChIKey of 2-[4-[[N-(2-methylpropanoyl)anilino]methyl]phenyl]benzoic acid?
The InChIKey is KMPUPVNGHDHCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO3/c1-17(2)23(26)25(20-8-4-3-5-9-20)16-18-12-14-19(15-13-18)21-10-6-7-11-22(21)24(27)28/h3-15,17H,16H2,1-2H3,(H,27,28).
What are the key properties of 2-[4-[[N-(2-methylpropanoyl)anilino]methyl]phenyl]benzoic acid?
2-[4-[[N-(2-methylpropanoyl)anilino]methyl]phenyl]benzoic acid has a molecular weight of 373.45 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[N-(2-methylpropanoyl)anilino]methyl]phenyl]benzoic acid is sourced from PubChem (CID 162647867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).