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

C18H16ClNO3 — CID 893940

IUPAC3-[5-(4-chlorophenyl)-1-(furan-2-ylmethyl)pyrrol-2-yl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1Cc1ccco1
InChIInChI=1S/C18H16ClNO3/c19-14-5-3-13(4-6-14)17-9-7-15(8-10-18(21)22)20(17)12-16-2-1-11-23-16/h1-7,9,11H,8,10,12H2,(H,21,22)
InChIKeyDJSZRCMWDDNULT-UHFFFAOYSA-N
MW329.78 g/mol
LogP4.47
Rot. Bonds6

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

3-[5-(4-chlorophenyl)-1-(furan-2-ylmethyl)pyrrol-2-yl]propanoic acid (PubChem CID 893940) has the molecular formula C18H16ClNO3 and a molecular weight of 329.78 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)-1-(furan-2-ylmethyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)-1-(furan-2-ylmethyl)pyrrol-2-yl]propanoic acid
PubChem CID893940
Molecular FormulaC18H16ClNO3
Molecular Weight329.78 g/mol
Exact Mass329.08
IUPAC Name3-[5-(4-chlorophenyl)-1-(furan-2-ylmethyl)pyrrol-2-yl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1Cc1ccco1
InChIInChI=1S/C18H16ClNO3/c19-14-5-3-13(4-6-14)17-9-7-15(8-10-18(21)22)20(17)12-16-2-1-11-23-16/h1-7,9,11H,8,10,12H2,(H,21,22)
InChIKeyDJSZRCMWDDNULT-UHFFFAOYSA-N
XLogP4.47
TPSA55.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 54.47
H-Bond Donors ≤ 51
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-[5-(4-chlorophenyl)-1-(furan-2-ylmethyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[5-(4-chlorophenyl)-1-(furan-2-ylmethyl)pyrrol-2-yl]propanoic acid (CID 893940) is 3-[5-(4-chlorophenyl)-1-(furan-2-ylmethyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(4-chlorophenyl)-1-(furan-2-ylmethyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(4-chlorophenyl)-1-(furan-2-ylmethyl)pyrrol-2-yl]propanoic acid is O=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1Cc1ccco1.
What is the InChIKey of 3-[5-(4-chlorophenyl)-1-(furan-2-ylmethyl)pyrrol-2-yl]propanoic acid?
The InChIKey is DJSZRCMWDDNULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3/c19-14-5-3-13(4-6-14)17-9-7-15(8-10-18(21)22)20(17)12-16-2-1-11-23-16/h1-7,9,11H,8,10,12H2,(H,21,22).
What are the key properties of 3-[5-(4-chlorophenyl)-1-(furan-2-ylmethyl)pyrrol-2-yl]propanoic acid?
3-[5-(4-chlorophenyl)-1-(furan-2-ylmethyl)pyrrol-2-yl]propanoic acid has a molecular weight of 329.78 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)-1-(furan-2-ylmethyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 893940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).