2-[4-(2-chloro-6-methyl-3-pyridinyl)phenyl]-6-fluoro-3-methylquinoline-4-carboxylic acid

C23H16ClFN2O2 — CID 133107894

IUPAC2-[4-(2-chloro-6-methyl-3-pyridinyl)phenyl]-6-fluoro-3-methylquinoline-4-carboxylic acid
SMILESCc1ccc(-c2ccc(-c3nc4ccc(F)cc4c(C(=O)O)c3C)cc2)c(Cl)n1
InChIInChI=1S/C23H16ClFN2O2/c1-12-3-9-17(22(24)26-12)14-4-6-15(7-5-14)21-13(2)20(23(28)29)18-11-16(25)8-10-19(18)27-21/h3-11H,1-2H3,(H,28,29)
InChIKeyNPMKPVGSRBWMIO-UHFFFAOYSA-N
MW406.84 g/mol
LogP6.07
Rot. Bonds3

About 2-[4-(2-chloro-6-methyl-3-pyridinyl)phenyl]-6-fluoro-3-methylquinoline-4-carboxylic acid

2-[4-(2-chloro-6-methyl-3-pyridinyl)phenyl]-6-fluoro-3-methylquinoline-4-carboxylic acid (PubChem CID 133107894) has the molecular formula C23H16ClFN2O2 and a molecular weight of 406.84 g/mol. Its IUPAC name is 2-[4-(2-chloro-6-methyl-3-pyridinyl)phenyl]-6-fluoro-3-methylquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(2-chloro-6-methyl-3-pyridinyl)phenyl]-6-fluoro-3-methylquinoline-4-carboxylic acid
PubChem CID133107894
Molecular FormulaC23H16ClFN2O2
Molecular Weight406.84 g/mol
Exact Mass406.09
IUPAC Name2-[4-(2-chloro-6-methyl-3-pyridinyl)phenyl]-6-fluoro-3-methylquinoline-4-carboxylic acid
SMILESCc1ccc(-c2ccc(-c3nc4ccc(F)cc4c(C(=O)O)c3C)cc2)c(Cl)n1
InChIInChI=1S/C23H16ClFN2O2/c1-12-3-9-17(22(24)26-12)14-4-6-15(7-5-14)21-13(2)20(23(28)29)18-11-16(25)8-10-19(18)27-21/h3-11H,1-2H3,(H,28,29)
InChIKeyNPMKPVGSRBWMIO-UHFFFAOYSA-N
XLogP6.07
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.84
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chloro-6-methyl-3-pyridinyl)phenyl]-6-fluoro-3-methylquinoline-4-carboxylic acid?
The IUPAC name of 2-[4-(2-chloro-6-methyl-3-pyridinyl)phenyl]-6-fluoro-3-methylquinoline-4-carboxylic acid (CID 133107894) is 2-[4-(2-chloro-6-methyl-3-pyridinyl)phenyl]-6-fluoro-3-methylquinoline-4-carboxylic acid.
What is the SMILES notation for 2-[4-(2-chloro-6-methyl-3-pyridinyl)phenyl]-6-fluoro-3-methylquinoline-4-carboxylic acid?
The canonical SMILES for 2-[4-(2-chloro-6-methyl-3-pyridinyl)phenyl]-6-fluoro-3-methylquinoline-4-carboxylic acid is Cc1ccc(-c2ccc(-c3nc4ccc(F)cc4c(C(=O)O)c3C)cc2)c(Cl)n1.
What is the InChIKey of 2-[4-(2-chloro-6-methyl-3-pyridinyl)phenyl]-6-fluoro-3-methylquinoline-4-carboxylic acid?
The InChIKey is NPMKPVGSRBWMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFN2O2/c1-12-3-9-17(22(24)26-12)14-4-6-15(7-5-14)21-13(2)20(23(28)29)18-11-16(25)8-10-19(18)27-21/h3-11H,1-2H3,(H,28,29).
What are the key properties of 2-[4-(2-chloro-6-methyl-3-pyridinyl)phenyl]-6-fluoro-3-methylquinoline-4-carboxylic acid?
2-[4-(2-chloro-6-methyl-3-pyridinyl)phenyl]-6-fluoro-3-methylquinoline-4-carboxylic acid has a molecular weight of 406.84 g/mol, XLogP of 6.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chloro-6-methyl-3-pyridinyl)phenyl]-6-fluoro-3-methylquinoline-4-carboxylic acid is sourced from PubChem (CID 133107894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).