7-(4-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5-carboxylic acid

C25H17F2NO4 — CID 58762886

IUPAC7-(4-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5-carboxylic acid
SMILESCOc1c(C(=O)c2ccc(F)cc2)cc(C(=O)O)c2cc(Cc3ccc(F)cc3)cnc12
InChIInChI=1S/C25H17F2NO4/c1-32-24-21(23(29)16-4-8-18(27)9-5-16)12-20(25(30)31)19-11-15(13-28-22(19)24)10-14-2-6-17(26)7-3-14/h2-9,11-13H,10H2,1H3,(H,30,31)
InChIKeyOPYVXSKHQJDVKN-UHFFFAOYSA-N
MW433.41 g/mol
LogP5.04
Rot. Bonds6

About 7-(4-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5-carboxylic acid

7-(4-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5-carboxylic acid (PubChem CID 58762886) has the molecular formula C25H17F2NO4 and a molecular weight of 433.41 g/mol. Its IUPAC name is 7-(4-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5-carboxylic acid.

Molecular Properties

Compound Name7-(4-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5-carboxylic acid
PubChem CID58762886
Molecular FormulaC25H17F2NO4
Molecular Weight433.41 g/mol
Exact Mass433.11
IUPAC Name7-(4-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5-carboxylic acid
SMILESCOc1c(C(=O)c2ccc(F)cc2)cc(C(=O)O)c2cc(Cc3ccc(F)cc3)cnc12
InChIInChI=1S/C25H17F2NO4/c1-32-24-21(23(29)16-4-8-18(27)9-5-16)12-20(25(30)31)19-11-15(13-28-22(19)24)10-14-2-6-17(26)7-3-14/h2-9,11-13H,10H2,1H3,(H,30,31)
InChIKeyOPYVXSKHQJDVKN-UHFFFAOYSA-N
XLogP5.04
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.41
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5-carboxylic acid?
The IUPAC name of 7-(4-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5-carboxylic acid (CID 58762886) is 7-(4-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5-carboxylic acid.
What is the SMILES notation for 7-(4-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5-carboxylic acid?
The canonical SMILES for 7-(4-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5-carboxylic acid is COc1c(C(=O)c2ccc(F)cc2)cc(C(=O)O)c2cc(Cc3ccc(F)cc3)cnc12.
What is the InChIKey of 7-(4-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5-carboxylic acid?
The InChIKey is OPYVXSKHQJDVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F2NO4/c1-32-24-21(23(29)16-4-8-18(27)9-5-16)12-20(25(30)31)19-11-15(13-28-22(19)24)10-14-2-6-17(26)7-3-14/h2-9,11-13H,10H2,1H3,(H,30,31).
What are the key properties of 7-(4-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5-carboxylic acid?
7-(4-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5-carboxylic acid has a molecular weight of 433.41 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5-carboxylic acid is sourced from PubChem (CID 58762886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).