3-fluoro-4-[(6-iodo-3-methyl-2-phenylquinoline-4-carbonyl)amino]benzoic acid

C24H16FIN2O3 — CID 130405401

IUPAC3-fluoro-4-[(6-iodo-3-methyl-2-phenylquinoline-4-carbonyl)amino]benzoic acid
SMILESCc1c(-c2ccccc2)nc2ccc(I)cc2c1C(=O)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C24H16FIN2O3/c1-13-21(23(29)28-20-9-7-15(24(30)31)11-18(20)25)17-12-16(26)8-10-19(17)27-22(13)14-5-3-2-4-6-14/h2-12H,1H3,(H,28,29)(H,30,31)
InChIKeyFHXCMTABGWGXJA-UHFFFAOYSA-N
MW526.31 g/mol
LogP5.90
Rot. Bonds4

About 3-fluoro-4-[(6-iodo-3-methyl-2-phenylquinoline-4-carbonyl)amino]benzoic acid

3-fluoro-4-[(6-iodo-3-methyl-2-phenylquinoline-4-carbonyl)amino]benzoic acid (PubChem CID 130405401) has the molecular formula C24H16FIN2O3 and a molecular weight of 526.31 g/mol. Its IUPAC name is 3-fluoro-4-[(6-iodo-3-methyl-2-phenylquinoline-4-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[(6-iodo-3-methyl-2-phenylquinoline-4-carbonyl)amino]benzoic acid
PubChem CID130405401
Molecular FormulaC24H16FIN2O3
Molecular Weight526.31 g/mol
Exact Mass526.02
IUPAC Name3-fluoro-4-[(6-iodo-3-methyl-2-phenylquinoline-4-carbonyl)amino]benzoic acid
SMILESCc1c(-c2ccccc2)nc2ccc(I)cc2c1C(=O)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C24H16FIN2O3/c1-13-21(23(29)28-20-9-7-15(24(30)31)11-18(20)25)17-12-16(26)8-10-19(17)27-22(13)14-5-3-2-4-6-14/h2-12H,1H3,(H,28,29)(H,30,31)
InChIKeyFHXCMTABGWGXJA-UHFFFAOYSA-N
XLogP5.90
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.31
LogP ≤ 55.90
H-Bond Donors ≤ 52
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 3-fluoro-4-[(6-iodo-3-methyl-2-phenylquinoline-4-carbonyl)amino]benzoic acid?
The IUPAC name of 3-fluoro-4-[(6-iodo-3-methyl-2-phenylquinoline-4-carbonyl)amino]benzoic acid (CID 130405401) is 3-fluoro-4-[(6-iodo-3-methyl-2-phenylquinoline-4-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[(6-iodo-3-methyl-2-phenylquinoline-4-carbonyl)amino]benzoic acid?
The canonical SMILES for 3-fluoro-4-[(6-iodo-3-methyl-2-phenylquinoline-4-carbonyl)amino]benzoic acid is Cc1c(-c2ccccc2)nc2ccc(I)cc2c1C(=O)Nc1ccc(C(=O)O)cc1F.
What is the InChIKey of 3-fluoro-4-[(6-iodo-3-methyl-2-phenylquinoline-4-carbonyl)amino]benzoic acid?
The InChIKey is FHXCMTABGWGXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16FIN2O3/c1-13-21(23(29)28-20-9-7-15(24(30)31)11-18(20)25)17-12-16(26)8-10-19(17)27-22(13)14-5-3-2-4-6-14/h2-12H,1H3,(H,28,29)(H,30,31).
What are the key properties of 3-fluoro-4-[(6-iodo-3-methyl-2-phenylquinoline-4-carbonyl)amino]benzoic acid?
3-fluoro-4-[(6-iodo-3-methyl-2-phenylquinoline-4-carbonyl)amino]benzoic acid has a molecular weight of 526.31 g/mol, XLogP of 5.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(6-iodo-3-methyl-2-phenylquinoline-4-carbonyl)amino]benzoic acid is sourced from PubChem (CID 130405401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).