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

C25H24ClNO3 — CID 162653410

IUPAC2-[4-[(4-chloro-N-pentanoylanilino)methyl]phenyl]benzoic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C25H24ClNO3/c1-2-3-8-24(28)27(21-15-13-20(26)14-16-21)17-18-9-11-19(12-10-18)22-6-4-5-7-23(22)25(29)30/h4-7,9-16H,2-3,8,17H2,1H3,(H,29,30)
InChIKeyNWYBSVYNDCSYEQ-UHFFFAOYSA-N
MW421.92 g/mol
LogP6.43
Rot. Bonds8

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

2-[4-[(4-chloro-N-pentanoylanilino)methyl]phenyl]benzoic acid (PubChem CID 162653410) has the molecular formula C25H24ClNO3 and a molecular weight of 421.92 g/mol. Its IUPAC name is 2-[4-[(4-chloro-N-pentanoylanilino)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(4-chloro-N-pentanoylanilino)methyl]phenyl]benzoic acid
PubChem CID162653410
Molecular FormulaC25H24ClNO3
Molecular Weight421.92 g/mol
Exact Mass421.14
IUPAC Name2-[4-[(4-chloro-N-pentanoylanilino)methyl]phenyl]benzoic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C25H24ClNO3/c1-2-3-8-24(28)27(21-15-13-20(26)14-16-21)17-18-9-11-19(12-10-18)22-6-4-5-7-23(22)25(29)30/h4-7,9-16H,2-3,8,17H2,1H3,(H,29,30)
InChIKeyNWYBSVYNDCSYEQ-UHFFFAOYSA-N
XLogP6.43
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.92
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chloro-N-pentanoylanilino)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(4-chloro-N-pentanoylanilino)methyl]phenyl]benzoic acid (CID 162653410) is 2-[4-[(4-chloro-N-pentanoylanilino)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(4-chloro-N-pentanoylanilino)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(4-chloro-N-pentanoylanilino)methyl]phenyl]benzoic acid is CCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[4-[(4-chloro-N-pentanoylanilino)methyl]phenyl]benzoic acid?
The InChIKey is NWYBSVYNDCSYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClNO3/c1-2-3-8-24(28)27(21-15-13-20(26)14-16-21)17-18-9-11-19(12-10-18)22-6-4-5-7-23(22)25(29)30/h4-7,9-16H,2-3,8,17H2,1H3,(H,29,30).
What are the key properties of 2-[4-[(4-chloro-N-pentanoylanilino)methyl]phenyl]benzoic acid?
2-[4-[(4-chloro-N-pentanoylanilino)methyl]phenyl]benzoic acid has a molecular weight of 421.92 g/mol, XLogP of 6.43, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chloro-N-pentanoylanilino)methyl]phenyl]benzoic acid is sourced from PubChem (CID 162653410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).