2-[2-(4-methylbenzoyl)pyrrol-1-yl]propanoic acid

C15H15NO3 — CID 69276476

IUPAC2-[2-(4-methylbenzoyl)pyrrol-1-yl]propanoic acid
SMILESCc1ccc(C(=O)c2cccn2C(C)C(=O)O)cc1
InChIInChI=1S/C15H15NO3/c1-10-5-7-12(8-6-10)14(17)13-4-3-9-16(13)11(2)15(18)19/h3-9,11H,1-2H3,(H,18,19)
InChIKeyXDXUSIFOVNKHLV-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.67
Rot. Bonds4

About 2-[2-(4-methylbenzoyl)pyrrol-1-yl]propanoic acid

2-[2-(4-methylbenzoyl)pyrrol-1-yl]propanoic acid (PubChem CID 69276476) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is 2-[2-(4-methylbenzoyl)pyrrol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[2-(4-methylbenzoyl)pyrrol-1-yl]propanoic acid
PubChem CID69276476
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Name2-[2-(4-methylbenzoyl)pyrrol-1-yl]propanoic acid
SMILESCc1ccc(C(=O)c2cccn2C(C)C(=O)O)cc1
InChIInChI=1S/C15H15NO3/c1-10-5-7-12(8-6-10)14(17)13-4-3-9-16(13)11(2)15(18)19/h3-9,11H,1-2H3,(H,18,19)
InChIKeyXDXUSIFOVNKHLV-UHFFFAOYSA-N
XLogP2.67
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-carboxyethyl)pyrrole-2-carboxylic acid
CID 69469083
[1-(benzenesulfonyl)pyrrol-2-yl]-(4-methylphenyl)methanone
CID 22928710
diphenylmethanone;(4-methylphenyl)-phenylmethanone
CID 69336781
[1-[(2-hydroxyphenyl)methyl]pyrrol-2-yl]-(4-methylphenyl)methanone
CID 71083233
tert-butyl 2-[4-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]but-1-enyl]phenoxy]acetate
CID 140514201
ethane;[4-[4-[4-[4-(4-methylphenyl)phenyl]phenyl]phenyl]phenyl]-phenylmethanone
CID 159022602
2-acetamidoacetic acid;(4-methylphenyl)-(1-methylpyrrol-2-yl)methanone
CID 86740698
(4-chlorophenyl)-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methanone
CID 177375481
[4-(4-methylphenyl)sulfinylphenyl]-phenylmethanone
CID 11450048
2-(5-methyl-2-oxo-1-pyridinyl)propanoic acid
CID 82143352
2-(2-benzoylpyrrol-1-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 3237476
(2R)-2-methyl-3-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid
CID 58696402

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylbenzoyl)pyrrol-1-yl]propanoic acid?
The IUPAC name of 2-[2-(4-methylbenzoyl)pyrrol-1-yl]propanoic acid (CID 69276476) is 2-[2-(4-methylbenzoyl)pyrrol-1-yl]propanoic acid.
What is the SMILES notation for 2-[2-(4-methylbenzoyl)pyrrol-1-yl]propanoic acid?
The canonical SMILES for 2-[2-(4-methylbenzoyl)pyrrol-1-yl]propanoic acid is Cc1ccc(C(=O)c2cccn2C(C)C(=O)O)cc1.
What is the InChIKey of 2-[2-(4-methylbenzoyl)pyrrol-1-yl]propanoic acid?
The InChIKey is XDXUSIFOVNKHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3/c1-10-5-7-12(8-6-10)14(17)13-4-3-9-16(13)11(2)15(18)19/h3-9,11H,1-2H3,(H,18,19).
What are the key properties of 2-[2-(4-methylbenzoyl)pyrrol-1-yl]propanoic acid?
2-[2-(4-methylbenzoyl)pyrrol-1-yl]propanoic acid has a molecular weight of 257.29 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylbenzoyl)pyrrol-1-yl]propanoic acid is sourced from PubChem (CID 69276476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).