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

C26H27NO3 — CID 162654469

IUPAC2-[4-[(4-methyl-N-pentanoylanilino)methyl]phenyl]benzoic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccc(C)cc1
InChIInChI=1S/C26H27NO3/c1-3-4-9-25(28)27(22-16-10-19(2)11-17-22)18-20-12-14-21(15-13-20)23-7-5-6-8-24(23)26(29)30/h5-8,10-17H,3-4,9,18H2,1-2H3,(H,29,30)
InChIKeyZJHZCSQDFXNYPB-UHFFFAOYSA-N
MW401.51 g/mol
LogP6.08
Rot. Bonds8

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

2-[4-[(4-methyl-N-pentanoylanilino)methyl]phenyl]benzoic acid (PubChem CID 162654469) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-[4-[(4-methyl-N-pentanoylanilino)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(4-methyl-N-pentanoylanilino)methyl]phenyl]benzoic acid
PubChem CID162654469
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Name2-[4-[(4-methyl-N-pentanoylanilino)methyl]phenyl]benzoic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccc(C)cc1
InChIInChI=1S/C26H27NO3/c1-3-4-9-25(28)27(22-16-10-19(2)11-17-22)18-20-12-14-21(15-13-20)23-7-5-6-8-24(23)26(29)30/h5-8,10-17H,3-4,9,18H2,1-2H3,(H,29,30)
InChIKeyZJHZCSQDFXNYPB-UHFFFAOYSA-N
XLogP6.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[4-[(4-methyl-N-pentanoylanilino)methyl]phenyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methyl-N-pentanoylanilino)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(4-methyl-N-pentanoylanilino)methyl]phenyl]benzoic acid (CID 162654469) is 2-[4-[(4-methyl-N-pentanoylanilino)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(4-methyl-N-pentanoylanilino)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(4-methyl-N-pentanoylanilino)methyl]phenyl]benzoic acid is CCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccc(C)cc1.
What is the InChIKey of 2-[4-[(4-methyl-N-pentanoylanilino)methyl]phenyl]benzoic acid?
The InChIKey is ZJHZCSQDFXNYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO3/c1-3-4-9-25(28)27(22-16-10-19(2)11-17-22)18-20-12-14-21(15-13-20)23-7-5-6-8-24(23)26(29)30/h5-8,10-17H,3-4,9,18H2,1-2H3,(H,29,30).
What are the key properties of 2-[4-[(4-methyl-N-pentanoylanilino)methyl]phenyl]benzoic acid?
2-[4-[(4-methyl-N-pentanoylanilino)methyl]phenyl]benzoic acid has a molecular weight of 401.51 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methyl-N-pentanoylanilino)methyl]phenyl]benzoic acid is sourced from PubChem (CID 162654469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).