2-[4-[[pentanoyl(pyridin-4-yl)amino]methyl]phenyl]benzoic acid

C24H24N2O3 — CID 162668994

IUPAC2-[4-[[pentanoyl(pyridin-4-yl)amino]methyl]phenyl]benzoic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccncc1
InChIInChI=1S/C24H24N2O3/c1-2-3-8-23(27)26(20-13-15-25-16-14-20)17-18-9-11-19(12-10-18)21-6-4-5-7-22(21)24(28)29/h4-7,9-16H,2-3,8,17H2,1H3,(H,28,29)
InChIKeyASZFAPQMGXNKJW-UHFFFAOYSA-N
MW388.47 g/mol
LogP5.17
Rot. Bonds8

About 2-[4-[[pentanoyl(pyridin-4-yl)amino]methyl]phenyl]benzoic acid

2-[4-[[pentanoyl(pyridin-4-yl)amino]methyl]phenyl]benzoic acid (PubChem CID 162668994) has the molecular formula C24H24N2O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is 2-[4-[[pentanoyl(pyridin-4-yl)amino]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[pentanoyl(pyridin-4-yl)amino]methyl]phenyl]benzoic acid
PubChem CID162668994
Molecular FormulaC24H24N2O3
Molecular Weight388.47 g/mol
Exact Mass388.18
IUPAC Name2-[4-[[pentanoyl(pyridin-4-yl)amino]methyl]phenyl]benzoic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccncc1
InChIInChI=1S/C24H24N2O3/c1-2-3-8-23(27)26(20-13-15-25-16-14-20)17-18-9-11-19(12-10-18)21-6-4-5-7-22(21)24(28)29/h4-7,9-16H,2-3,8,17H2,1H3,(H,28,29)
InChIKeyASZFAPQMGXNKJW-UHFFFAOYSA-N
XLogP5.17
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.47
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[pentanoyl(pyridin-4-yl)amino]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[pentanoyl(pyridin-4-yl)amino]methyl]phenyl]benzoic acid (CID 162668994) is 2-[4-[[pentanoyl(pyridin-4-yl)amino]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[pentanoyl(pyridin-4-yl)amino]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[pentanoyl(pyridin-4-yl)amino]methyl]phenyl]benzoic acid is CCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccncc1.
What is the InChIKey of 2-[4-[[pentanoyl(pyridin-4-yl)amino]methyl]phenyl]benzoic acid?
The InChIKey is ASZFAPQMGXNKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3/c1-2-3-8-23(27)26(20-13-15-25-16-14-20)17-18-9-11-19(12-10-18)21-6-4-5-7-22(21)24(28)29/h4-7,9-16H,2-3,8,17H2,1H3,(H,28,29).
What are the key properties of 2-[4-[[pentanoyl(pyridin-4-yl)amino]methyl]phenyl]benzoic acid?
2-[4-[[pentanoyl(pyridin-4-yl)amino]methyl]phenyl]benzoic acid has a molecular weight of 388.47 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[pentanoyl(pyridin-4-yl)amino]methyl]phenyl]benzoic acid is sourced from PubChem (CID 162668994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).