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

C25H25NO4 — CID 162650402

IUPAC2-[4-[(4-hydroxy-N-pentanoylanilino)methyl]phenyl]benzoic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccc(O)cc1
InChIInChI=1S/C25H25NO4/c1-2-3-8-24(28)26(20-13-15-21(27)16-14-20)17-18-9-11-19(12-10-18)22-6-4-5-7-23(22)25(29)30/h4-7,9-16,27H,2-3,8,17H2,1H3,(H,29,30)
InChIKeyBXERVMCMKODBDY-UHFFFAOYSA-N
MW403.48 g/mol
LogP5.48
Rot. Bonds8

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

2-[4-[(4-hydroxy-N-pentanoylanilino)methyl]phenyl]benzoic acid (PubChem CID 162650402) has the molecular formula C25H25NO4 and a molecular weight of 403.48 g/mol. Its IUPAC name is 2-[4-[(4-hydroxy-N-pentanoylanilino)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(4-hydroxy-N-pentanoylanilino)methyl]phenyl]benzoic acid
PubChem CID162650402
Molecular FormulaC25H25NO4
Molecular Weight403.48 g/mol
Exact Mass403.18
IUPAC Name2-[4-[(4-hydroxy-N-pentanoylanilino)methyl]phenyl]benzoic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccc(O)cc1
InChIInChI=1S/C25H25NO4/c1-2-3-8-24(28)26(20-13-15-21(27)16-14-20)17-18-9-11-19(12-10-18)22-6-4-5-7-23(22)25(29)30/h4-7,9-16,27H,2-3,8,17H2,1H3,(H,29,30)
InChIKeyBXERVMCMKODBDY-UHFFFAOYSA-N
XLogP5.48
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.48
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-hydroxy-N-pentanoylanilino)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(4-hydroxy-N-pentanoylanilino)methyl]phenyl]benzoic acid (CID 162650402) is 2-[4-[(4-hydroxy-N-pentanoylanilino)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(4-hydroxy-N-pentanoylanilino)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(4-hydroxy-N-pentanoylanilino)methyl]phenyl]benzoic acid is CCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccc(O)cc1.
What is the InChIKey of 2-[4-[(4-hydroxy-N-pentanoylanilino)methyl]phenyl]benzoic acid?
The InChIKey is BXERVMCMKODBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO4/c1-2-3-8-24(28)26(20-13-15-21(27)16-14-20)17-18-9-11-19(12-10-18)22-6-4-5-7-23(22)25(29)30/h4-7,9-16,27H,2-3,8,17H2,1H3,(H,29,30).
What are the key properties of 2-[4-[(4-hydroxy-N-pentanoylanilino)methyl]phenyl]benzoic acid?
2-[4-[(4-hydroxy-N-pentanoylanilino)methyl]phenyl]benzoic acid has a molecular weight of 403.48 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-hydroxy-N-pentanoylanilino)methyl]phenyl]benzoic acid is sourced from PubChem (CID 162650402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).