6-iodo-2-(2-phenylmethoxyphenyl)quinoline-4-carboxylic acid

C23H16INO3 — CID 58862468

IUPAC6-iodo-2-(2-phenylmethoxyphenyl)quinoline-4-carboxylic acid
SMILESO=C(O)c1cc(-c2ccccc2OCc2ccccc2)nc2ccc(I)cc12
InChIInChI=1S/C23H16INO3/c24-16-10-11-20-18(12-16)19(23(26)27)13-21(25-20)17-8-4-5-9-22(17)28-14-15-6-2-1-3-7-15/h1-13H,14H2,(H,26,27)
InChIKeyDGFKOLGCUPQICH-UHFFFAOYSA-N
MW481.29 g/mol
LogP5.78
Rot. Bonds5

About 6-iodo-2-(2-phenylmethoxyphenyl)quinoline-4-carboxylic acid

6-iodo-2-(2-phenylmethoxyphenyl)quinoline-4-carboxylic acid (PubChem CID 58862468) has the molecular formula C23H16INO3 and a molecular weight of 481.29 g/mol. Its IUPAC name is 6-iodo-2-(2-phenylmethoxyphenyl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-iodo-2-(2-phenylmethoxyphenyl)quinoline-4-carboxylic acid
PubChem CID58862468
Molecular FormulaC23H16INO3
Molecular Weight481.29 g/mol
Exact Mass481.02
IUPAC Name6-iodo-2-(2-phenylmethoxyphenyl)quinoline-4-carboxylic acid
SMILESO=C(O)c1cc(-c2ccccc2OCc2ccccc2)nc2ccc(I)cc12
InChIInChI=1S/C23H16INO3/c24-16-10-11-20-18(12-16)19(23(26)27)13-21(25-20)17-8-4-5-9-22(17)28-14-15-6-2-1-3-7-15/h1-13H,14H2,(H,26,27)
InChIKeyDGFKOLGCUPQICH-UHFFFAOYSA-N
XLogP5.78
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.29
LogP ≤ 55.78
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 6-iodo-2-(2-phenylmethoxyphenyl)quinoline-4-carboxylic acid?
The IUPAC name of 6-iodo-2-(2-phenylmethoxyphenyl)quinoline-4-carboxylic acid (CID 58862468) is 6-iodo-2-(2-phenylmethoxyphenyl)quinoline-4-carboxylic acid.
What is the SMILES notation for 6-iodo-2-(2-phenylmethoxyphenyl)quinoline-4-carboxylic acid?
The canonical SMILES for 6-iodo-2-(2-phenylmethoxyphenyl)quinoline-4-carboxylic acid is O=C(O)c1cc(-c2ccccc2OCc2ccccc2)nc2ccc(I)cc12.
What is the InChIKey of 6-iodo-2-(2-phenylmethoxyphenyl)quinoline-4-carboxylic acid?
The InChIKey is DGFKOLGCUPQICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16INO3/c24-16-10-11-20-18(12-16)19(23(26)27)13-21(25-20)17-8-4-5-9-22(17)28-14-15-6-2-1-3-7-15/h1-13H,14H2,(H,26,27).
What are the key properties of 6-iodo-2-(2-phenylmethoxyphenyl)quinoline-4-carboxylic acid?
6-iodo-2-(2-phenylmethoxyphenyl)quinoline-4-carboxylic acid has a molecular weight of 481.29 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-2-(2-phenylmethoxyphenyl)quinoline-4-carboxylic acid is sourced from PubChem (CID 58862468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).