7-[4-(4-chlorophenyl)-2-oxo-1H-imidazol-3-yl]heptanoic acid

C16H19ClN2O3 — CID 20539728

IUPAC7-[4-(4-chlorophenyl)-2-oxo-1H-imidazol-3-yl]heptanoic acid
SMILESO=C(O)CCCCCCn1c(-c2ccc(Cl)cc2)c[nH]c1=O
InChIInChI=1S/C16H19ClN2O3/c17-13-8-6-12(7-9-13)14-11-18-16(22)19(14)10-4-2-1-3-5-15(20)21/h6-9,11H,1-5,10H2,(H,18,22)(H,20,21)
InChIKeyGMHQADPTVWKANB-UHFFFAOYSA-N
MW322.79 g/mol
LogP3.53
Rot. Bonds8

About 7-[4-(4-chlorophenyl)-2-oxo-1H-imidazol-3-yl]heptanoic acid

7-[4-(4-chlorophenyl)-2-oxo-1H-imidazol-3-yl]heptanoic acid (PubChem CID 20539728) has the molecular formula C16H19ClN2O3 and a molecular weight of 322.79 g/mol. Its IUPAC name is 7-[4-(4-chlorophenyl)-2-oxo-1H-imidazol-3-yl]heptanoic acid.

Molecular Properties

Compound Name7-[4-(4-chlorophenyl)-2-oxo-1H-imidazol-3-yl]heptanoic acid
PubChem CID20539728
Molecular FormulaC16H19ClN2O3
Molecular Weight322.79 g/mol
Exact Mass322.11
IUPAC Name7-[4-(4-chlorophenyl)-2-oxo-1H-imidazol-3-yl]heptanoic acid
SMILESO=C(O)CCCCCCn1c(-c2ccc(Cl)cc2)c[nH]c1=O
InChIInChI=1S/C16H19ClN2O3/c17-13-8-6-12(7-9-13)14-11-18-16(22)19(14)10-4-2-1-3-5-15(20)21/h6-9,11H,1-5,10H2,(H,18,22)(H,20,21)
InChIKeyGMHQADPTVWKANB-UHFFFAOYSA-N
XLogP3.53
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-chlorophenyl)-2-oxo-1H-imidazol-3-yl]heptanoic acid?
The IUPAC name of 7-[4-(4-chlorophenyl)-2-oxo-1H-imidazol-3-yl]heptanoic acid (CID 20539728) is 7-[4-(4-chlorophenyl)-2-oxo-1H-imidazol-3-yl]heptanoic acid.
What is the SMILES notation for 7-[4-(4-chlorophenyl)-2-oxo-1H-imidazol-3-yl]heptanoic acid?
The canonical SMILES for 7-[4-(4-chlorophenyl)-2-oxo-1H-imidazol-3-yl]heptanoic acid is O=C(O)CCCCCCn1c(-c2ccc(Cl)cc2)c[nH]c1=O.
What is the InChIKey of 7-[4-(4-chlorophenyl)-2-oxo-1H-imidazol-3-yl]heptanoic acid?
The InChIKey is GMHQADPTVWKANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O3/c17-13-8-6-12(7-9-13)14-11-18-16(22)19(14)10-4-2-1-3-5-15(20)21/h6-9,11H,1-5,10H2,(H,18,22)(H,20,21).
What are the key properties of 7-[4-(4-chlorophenyl)-2-oxo-1H-imidazol-3-yl]heptanoic acid?
7-[4-(4-chlorophenyl)-2-oxo-1H-imidazol-3-yl]heptanoic acid has a molecular weight of 322.79 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-chlorophenyl)-2-oxo-1H-imidazol-3-yl]heptanoic acid is sourced from PubChem (CID 20539728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).