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

C26H24N2O3 — CID 162656403

IUPAC2-[4-[(4-cyano-N-pentanoylanilino)methyl]phenyl]benzoic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C26H24N2O3/c1-2-3-8-25(29)28(22-15-11-19(17-27)12-16-22)18-20-9-13-21(14-10-20)23-6-4-5-7-24(23)26(30)31/h4-7,9-16H,2-3,8,18H2,1H3,(H,30,31)
InChIKeyKBFGPURQQWLXNS-UHFFFAOYSA-N
MW412.49 g/mol
LogP5.65
Rot. Bonds8

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

2-[4-[(4-cyano-N-pentanoylanilino)methyl]phenyl]benzoic acid (PubChem CID 162656403) has the molecular formula C26H24N2O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-[4-[(4-cyano-N-pentanoylanilino)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(4-cyano-N-pentanoylanilino)methyl]phenyl]benzoic acid
PubChem CID162656403
Molecular FormulaC26H24N2O3
Molecular Weight412.49 g/mol
Exact Mass412.18
IUPAC Name2-[4-[(4-cyano-N-pentanoylanilino)methyl]phenyl]benzoic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C26H24N2O3/c1-2-3-8-25(29)28(22-15-11-19(17-27)12-16-22)18-20-9-13-21(14-10-20)23-6-4-5-7-24(23)26(30)31/h4-7,9-16H,2-3,8,18H2,1H3,(H,30,31)
InChIKeyKBFGPURQQWLXNS-UHFFFAOYSA-N
XLogP5.65
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-cyano-N-pentanoylanilino)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(4-cyano-N-pentanoylanilino)methyl]phenyl]benzoic acid (CID 162656403) is 2-[4-[(4-cyano-N-pentanoylanilino)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(4-cyano-N-pentanoylanilino)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(4-cyano-N-pentanoylanilino)methyl]phenyl]benzoic acid is CCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccc(C#N)cc1.
What is the InChIKey of 2-[4-[(4-cyano-N-pentanoylanilino)methyl]phenyl]benzoic acid?
The InChIKey is KBFGPURQQWLXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O3/c1-2-3-8-25(29)28(22-15-11-19(17-27)12-16-22)18-20-9-13-21(14-10-20)23-6-4-5-7-24(23)26(30)31/h4-7,9-16H,2-3,8,18H2,1H3,(H,30,31).
What are the key properties of 2-[4-[(4-cyano-N-pentanoylanilino)methyl]phenyl]benzoic acid?
2-[4-[(4-cyano-N-pentanoylanilino)methyl]phenyl]benzoic acid has a molecular weight of 412.49 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-cyano-N-pentanoylanilino)methyl]phenyl]benzoic acid is sourced from PubChem (CID 162656403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).