2-[5-(4-chlorobenzoyl)-1-methylpyrrol-2-yl]propanoic acid

C15H14ClNO3 — CID 18424176

IUPAC2-[5-(4-chlorobenzoyl)-1-methylpyrrol-2-yl]propanoic acid
SMILESCC(C(=O)O)c1ccc(C(=O)c2ccc(Cl)cc2)n1C
InChIInChI=1S/C15H14ClNO3/c1-9(15(19)20)12-7-8-13(17(12)2)14(18)10-3-5-11(16)6-4-10/h3-9H,1-2H3,(H,19,20)
InChIKeyVOUBYVGYNJSAJU-UHFFFAOYSA-N
MW291.73 g/mol
LogP3.10
Rot. Bonds4

About 2-[5-(4-chlorobenzoyl)-1-methylpyrrol-2-yl]propanoic acid

2-[5-(4-chlorobenzoyl)-1-methylpyrrol-2-yl]propanoic acid (PubChem CID 18424176) has the molecular formula C15H14ClNO3 and a molecular weight of 291.73 g/mol. Its IUPAC name is 2-[5-(4-chlorobenzoyl)-1-methylpyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-(4-chlorobenzoyl)-1-methylpyrrol-2-yl]propanoic acid
PubChem CID18424176
Molecular FormulaC15H14ClNO3
Molecular Weight291.73 g/mol
Exact Mass291.07
IUPAC Name2-[5-(4-chlorobenzoyl)-1-methylpyrrol-2-yl]propanoic acid
SMILESCC(C(=O)O)c1ccc(C(=O)c2ccc(Cl)cc2)n1C
InChIInChI=1S/C15H14ClNO3/c1-9(15(19)20)12-7-8-13(17(12)2)14(18)10-3-5-11(16)6-4-10/h3-9H,1-2H3,(H,19,20)
InChIKeyVOUBYVGYNJSAJU-UHFFFAOYSA-N
XLogP3.10
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.73
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorobenzoyl)-1-methylpyrrol-2-yl]propanoic acid?
The IUPAC name of 2-[5-(4-chlorobenzoyl)-1-methylpyrrol-2-yl]propanoic acid (CID 18424176) is 2-[5-(4-chlorobenzoyl)-1-methylpyrrol-2-yl]propanoic acid.
What is the SMILES notation for 2-[5-(4-chlorobenzoyl)-1-methylpyrrol-2-yl]propanoic acid?
The canonical SMILES for 2-[5-(4-chlorobenzoyl)-1-methylpyrrol-2-yl]propanoic acid is CC(C(=O)O)c1ccc(C(=O)c2ccc(Cl)cc2)n1C.
What is the InChIKey of 2-[5-(4-chlorobenzoyl)-1-methylpyrrol-2-yl]propanoic acid?
The InChIKey is VOUBYVGYNJSAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO3/c1-9(15(19)20)12-7-8-13(17(12)2)14(18)10-3-5-11(16)6-4-10/h3-9H,1-2H3,(H,19,20).
What are the key properties of 2-[5-(4-chlorobenzoyl)-1-methylpyrrol-2-yl]propanoic acid?
2-[5-(4-chlorobenzoyl)-1-methylpyrrol-2-yl]propanoic acid has a molecular weight of 291.73 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorobenzoyl)-1-methylpyrrol-2-yl]propanoic acid is sourced from PubChem (CID 18424176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).