3-[1-(carboxymethyl)-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid

C15H14ClNO4 — CID 707447

IUPAC3-[1-(carboxymethyl)-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1CC(=O)O
InChIInChI=1S/C15H14ClNO4/c16-11-3-1-10(2-4-11)13-7-5-12(6-8-14(18)19)17(13)9-15(20)21/h1-5,7H,6,8-9H2,(H,18,19)(H,20,21)
InChIKeyHVRPIHVDCLVETM-UHFFFAOYSA-N
MW307.73 g/mol
LogP2.91
Rot. Bonds6

About 3-[1-(carboxymethyl)-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid

3-[1-(carboxymethyl)-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid (PubChem CID 707447) has the molecular formula C15H14ClNO4 and a molecular weight of 307.73 g/mol. Its IUPAC name is 3-[1-(carboxymethyl)-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(carboxymethyl)-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid
PubChem CID707447
Molecular FormulaC15H14ClNO4
Molecular Weight307.73 g/mol
Exact Mass307.06
IUPAC Name3-[1-(carboxymethyl)-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1CC(=O)O
InChIInChI=1S/C15H14ClNO4/c16-11-3-1-10(2-4-11)13-7-5-12(6-8-14(18)19)17(13)9-15(20)21/h1-5,7H,6,8-9H2,(H,18,19)(H,20,21)
InChIKeyHVRPIHVDCLVETM-UHFFFAOYSA-N
XLogP2.91
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.73
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(carboxymethyl)-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(carboxymethyl)-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid (CID 707447) is 3-[1-(carboxymethyl)-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(carboxymethyl)-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(carboxymethyl)-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid is O=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1CC(=O)O.
What is the InChIKey of 3-[1-(carboxymethyl)-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is HVRPIHVDCLVETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO4/c16-11-3-1-10(2-4-11)13-7-5-12(6-8-14(18)19)17(13)9-15(20)21/h1-5,7H,6,8-9H2,(H,18,19)(H,20,21).
What are the key properties of 3-[1-(carboxymethyl)-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid?
3-[1-(carboxymethyl)-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 307.73 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(carboxymethyl)-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 707447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).