1-[2-(4-iodophenyl)ethyl]-2-oxoquinoline-3-carboxylic acid

C18H14INO3 — CID 142731743

IUPAC1-[2-(4-iodophenyl)ethyl]-2-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2ccccc2n(CCc2ccc(I)cc2)c1=O
InChIInChI=1S/C18H14INO3/c19-14-7-5-12(6-8-14)9-10-20-16-4-2-1-3-13(16)11-15(17(20)21)18(22)23/h1-8,11H,9-10H2,(H,22,23)
InChIKeyAFVFZLWVWIWERA-UHFFFAOYSA-N
MW419.22 g/mol
LogP3.55
Rot. Bonds4

About 1-[2-(4-iodophenyl)ethyl]-2-oxoquinoline-3-carboxylic acid

1-[2-(4-iodophenyl)ethyl]-2-oxoquinoline-3-carboxylic acid (PubChem CID 142731743) has the molecular formula C18H14INO3 and a molecular weight of 419.22 g/mol. Its IUPAC name is 1-[2-(4-iodophenyl)ethyl]-2-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-iodophenyl)ethyl]-2-oxoquinoline-3-carboxylic acid
PubChem CID142731743
Molecular FormulaC18H14INO3
Molecular Weight419.22 g/mol
Exact Mass419.00
IUPAC Name1-[2-(4-iodophenyl)ethyl]-2-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2ccccc2n(CCc2ccc(I)cc2)c1=O
InChIInChI=1S/C18H14INO3/c19-14-7-5-12(6-8-14)9-10-20-16-4-2-1-3-13(16)11-15(17(20)21)18(22)23/h1-8,11H,9-10H2,(H,22,23)
InChIKeyAFVFZLWVWIWERA-UHFFFAOYSA-N
XLogP3.55
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.22
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-iodophenyl)ethyl]-2-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-[2-(4-iodophenyl)ethyl]-2-oxoquinoline-3-carboxylic acid (CID 142731743) is 1-[2-(4-iodophenyl)ethyl]-2-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[2-(4-iodophenyl)ethyl]-2-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[2-(4-iodophenyl)ethyl]-2-oxoquinoline-3-carboxylic acid is O=C(O)c1cc2ccccc2n(CCc2ccc(I)cc2)c1=O.
What is the InChIKey of 1-[2-(4-iodophenyl)ethyl]-2-oxoquinoline-3-carboxylic acid?
The InChIKey is AFVFZLWVWIWERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14INO3/c19-14-7-5-12(6-8-14)9-10-20-16-4-2-1-3-13(16)11-15(17(20)21)18(22)23/h1-8,11H,9-10H2,(H,22,23).
What are the key properties of 1-[2-(4-iodophenyl)ethyl]-2-oxoquinoline-3-carboxylic acid?
1-[2-(4-iodophenyl)ethyl]-2-oxoquinoline-3-carboxylic acid has a molecular weight of 419.22 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-iodophenyl)ethyl]-2-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 142731743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).