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

C24H23NO3 — CID 162653821

IUPAC2-[4-[(N-butanoylanilino)methyl]phenyl]benzoic acid
SMILESCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C24H23NO3/c1-2-8-23(26)25(20-9-4-3-5-10-20)17-18-13-15-19(16-14-18)21-11-6-7-12-22(21)24(27)28/h3-7,9-16H,2,8,17H2,1H3,(H,27,28)
InChIKeyOKIAVBYKGKWODE-UHFFFAOYSA-N
MW373.45 g/mol
LogP5.39
Rot. Bonds7

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

2-[4-[(N-butanoylanilino)methyl]phenyl]benzoic acid (PubChem CID 162653821) has the molecular formula C24H23NO3 and a molecular weight of 373.45 g/mol. Its IUPAC name is 2-[4-[(N-butanoylanilino)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(N-butanoylanilino)methyl]phenyl]benzoic acid
PubChem CID162653821
Molecular FormulaC24H23NO3
Molecular Weight373.45 g/mol
Exact Mass373.17
IUPAC Name2-[4-[(N-butanoylanilino)methyl]phenyl]benzoic acid
SMILESCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C24H23NO3/c1-2-8-23(26)25(20-9-4-3-5-10-20)17-18-13-15-19(16-14-18)21-11-6-7-12-22(21)24(27)28/h3-7,9-16H,2,8,17H2,1H3,(H,27,28)
InChIKeyOKIAVBYKGKWODE-UHFFFAOYSA-N
XLogP5.39
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.45
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(N-butanoylanilino)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(N-butanoylanilino)methyl]phenyl]benzoic acid (CID 162653821) is 2-[4-[(N-butanoylanilino)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(N-butanoylanilino)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(N-butanoylanilino)methyl]phenyl]benzoic acid is CCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1.
What is the InChIKey of 2-[4-[(N-butanoylanilino)methyl]phenyl]benzoic acid?
The InChIKey is OKIAVBYKGKWODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO3/c1-2-8-23(26)25(20-9-4-3-5-10-20)17-18-13-15-19(16-14-18)21-11-6-7-12-22(21)24(27)28/h3-7,9-16H,2,8,17H2,1H3,(H,27,28).
What are the key properties of 2-[4-[(N-butanoylanilino)methyl]phenyl]benzoic acid?
2-[4-[(N-butanoylanilino)methyl]phenyl]benzoic acid has a molecular weight of 373.45 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(N-butanoylanilino)methyl]phenyl]benzoic acid is sourced from PubChem (CID 162653821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).