3-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid

C25H25NO3 — CID 71254999

IUPAC3-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2cccc(C(=O)O)c2)cc1)c1ccccc1
InChIInChI=1S/C25H25NO3/c1-2-3-12-24(27)26(23-10-5-4-6-11-23)18-19-13-15-20(16-14-19)21-8-7-9-22(17-21)25(28)29/h4-11,13-17H,2-3,12,18H2,1H3,(H,28,29)
InChIKeyMLZVMIFEEPKQPT-UHFFFAOYSA-N
MW387.48 g/mol
LogP5.78
Rot. Bonds8

About 3-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid

3-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid (PubChem CID 71254999) has the molecular formula C25H25NO3 and a molecular weight of 387.48 g/mol. Its IUPAC name is 3-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid
PubChem CID71254999
Molecular FormulaC25H25NO3
Molecular Weight387.48 g/mol
Exact Mass387.18
IUPAC Name3-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2cccc(C(=O)O)c2)cc1)c1ccccc1
InChIInChI=1S/C25H25NO3/c1-2-3-12-24(27)26(23-10-5-4-6-11-23)18-19-13-15-20(16-14-19)21-8-7-9-22(17-21)25(28)29/h4-11,13-17H,2-3,12,18H2,1H3,(H,28,29)
InChIKeyMLZVMIFEEPKQPT-UHFFFAOYSA-N
XLogP5.78
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.48
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid?
The IUPAC name of 3-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid (CID 71254999) is 3-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid.
What is the SMILES notation for 3-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid?
The canonical SMILES for 3-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid is CCCCC(=O)N(Cc1ccc(-c2cccc(C(=O)O)c2)cc1)c1ccccc1.
What is the InChIKey of 3-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid?
The InChIKey is MLZVMIFEEPKQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO3/c1-2-3-12-24(27)26(23-10-5-4-6-11-23)18-19-13-15-20(16-14-19)21-8-7-9-22(17-21)25(28)29/h4-11,13-17H,2-3,12,18H2,1H3,(H,28,29).
What are the key properties of 3-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid?
3-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid has a molecular weight of 387.48 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid is sourced from PubChem (CID 71254999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).