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

C26H27NO4 — CID 162650943

IUPAC2-[4-[(4-methoxy-N-pentanoylanilino)methyl]phenyl]benzoic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccc(OC)cc1
InChIInChI=1S/C26H27NO4/c1-3-4-9-25(28)27(21-14-16-22(31-2)17-15-21)18-19-10-12-20(13-11-19)23-7-5-6-8-24(23)26(29)30/h5-8,10-17H,3-4,9,18H2,1-2H3,(H,29,30)
InChIKeyAWPPQWDESVAOOV-UHFFFAOYSA-N
MW417.51 g/mol
LogP5.78
Rot. Bonds9

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

2-[4-[(4-methoxy-N-pentanoylanilino)methyl]phenyl]benzoic acid (PubChem CID 162650943) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-[4-[(4-methoxy-N-pentanoylanilino)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(4-methoxy-N-pentanoylanilino)methyl]phenyl]benzoic acid
PubChem CID162650943
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC Name2-[4-[(4-methoxy-N-pentanoylanilino)methyl]phenyl]benzoic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccc(OC)cc1
InChIInChI=1S/C26H27NO4/c1-3-4-9-25(28)27(21-14-16-22(31-2)17-15-21)18-19-10-12-20(13-11-19)23-7-5-6-8-24(23)26(29)30/h5-8,10-17H,3-4,9,18H2,1-2H3,(H,29,30)
InChIKeyAWPPQWDESVAOOV-UHFFFAOYSA-N
XLogP5.78
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methoxy-N-pentanoylanilino)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(4-methoxy-N-pentanoylanilino)methyl]phenyl]benzoic acid (CID 162650943) is 2-[4-[(4-methoxy-N-pentanoylanilino)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(4-methoxy-N-pentanoylanilino)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(4-methoxy-N-pentanoylanilino)methyl]phenyl]benzoic acid is CCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccc(OC)cc1.
What is the InChIKey of 2-[4-[(4-methoxy-N-pentanoylanilino)methyl]phenyl]benzoic acid?
The InChIKey is AWPPQWDESVAOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO4/c1-3-4-9-25(28)27(21-14-16-22(31-2)17-15-21)18-19-10-12-20(13-11-19)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-methoxy-N-pentanoylanilino)methyl]phenyl]benzoic acid?
2-[4-[(4-methoxy-N-pentanoylanilino)methyl]phenyl]benzoic acid has a molecular weight of 417.51 g/mol, XLogP of 5.78, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methoxy-N-pentanoylanilino)methyl]phenyl]benzoic acid is sourced from PubChem (CID 162650943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).