2-[4-[(pentanoylamino)methyl]phenyl]benzoic acid

C19H21NO3 — CID 144527428

IUPAC2-[4-[(pentanoylamino)methyl]phenyl]benzoic acid
SMILESCCCCC(=O)NCc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C19H21NO3/c1-2-3-8-18(21)20-13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)19(22)23/h4-7,9-12H,2-3,8,13H2,1H3,(H,20,21)(H,22,23)
InChIKeyOORMCHUAEAWOFC-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.86
Rot. Bonds7

About 2-[4-[(pentanoylamino)methyl]phenyl]benzoic acid

2-[4-[(pentanoylamino)methyl]phenyl]benzoic acid (PubChem CID 144527428) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 2-[4-[(pentanoylamino)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(pentanoylamino)methyl]phenyl]benzoic acid
PubChem CID144527428
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name2-[4-[(pentanoylamino)methyl]phenyl]benzoic acid
SMILESCCCCC(=O)NCc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C19H21NO3/c1-2-3-8-18(21)20-13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)19(22)23/h4-7,9-12H,2-3,8,13H2,1H3,(H,20,21)(H,22,23)
InChIKeyOORMCHUAEAWOFC-UHFFFAOYSA-N
XLogP3.86
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(pentanoylamino)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(pentanoylamino)methyl]phenyl]benzoic acid (CID 144527428) is 2-[4-[(pentanoylamino)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(pentanoylamino)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(pentanoylamino)methyl]phenyl]benzoic acid is CCCCC(=O)NCc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(pentanoylamino)methyl]phenyl]benzoic acid?
The InChIKey is OORMCHUAEAWOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-2-3-8-18(21)20-13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)19(22)23/h4-7,9-12H,2-3,8,13H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 2-[4-[(pentanoylamino)methyl]phenyl]benzoic acid?
2-[4-[(pentanoylamino)methyl]phenyl]benzoic acid has a molecular weight of 311.38 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(pentanoylamino)methyl]phenyl]benzoic acid is sourced from PubChem (CID 144527428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).