2-[(4-chlorophenyl)methyl]-3-hydroxy-8-(trifluoromethoxy)quinoline-4-carboxylic acid

C18H11ClF3NO4 — CID 11153727

IUPAC2-[(4-chlorophenyl)methyl]-3-hydroxy-8-(trifluoromethoxy)quinoline-4-carboxylic acid
SMILESO=C(O)c1c(O)c(Cc2ccc(Cl)cc2)nc2c(OC(F)(F)F)cccc12
InChIInChI=1S/C18H11ClF3NO4/c19-10-6-4-9(5-7-10)8-12-16(24)14(17(25)26)11-2-1-3-13(15(11)23-12)27-18(20,21)22/h1-7,24H,8H2,(H,25,26)
InChIKeyFCDSQVFIXQXOQB-UHFFFAOYSA-N
MW397.74 g/mol
LogP4.78
Rot. Bonds4

About 2-[(4-chlorophenyl)methyl]-3-hydroxy-8-(trifluoromethoxy)quinoline-4-carboxylic acid

2-[(4-chlorophenyl)methyl]-3-hydroxy-8-(trifluoromethoxy)quinoline-4-carboxylic acid (PubChem CID 11153727) has the molecular formula C18H11ClF3NO4 and a molecular weight of 397.74 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-3-hydroxy-8-(trifluoromethoxy)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-3-hydroxy-8-(trifluoromethoxy)quinoline-4-carboxylic acid
PubChem CID11153727
Molecular FormulaC18H11ClF3NO4
Molecular Weight397.74 g/mol
Exact Mass397.03
IUPAC Name2-[(4-chlorophenyl)methyl]-3-hydroxy-8-(trifluoromethoxy)quinoline-4-carboxylic acid
SMILESO=C(O)c1c(O)c(Cc2ccc(Cl)cc2)nc2c(OC(F)(F)F)cccc12
InChIInChI=1S/C18H11ClF3NO4/c19-10-6-4-9(5-7-10)8-12-16(24)14(17(25)26)11-2-1-3-13(15(11)23-12)27-18(20,21)22/h1-7,24H,8H2,(H,25,26)
InChIKeyFCDSQVFIXQXOQB-UHFFFAOYSA-N
XLogP4.78
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.74
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-3-hydroxy-8-(trifluoromethoxy)quinoline-4-carboxylic acid?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-3-hydroxy-8-(trifluoromethoxy)quinoline-4-carboxylic acid (CID 11153727) is 2-[(4-chlorophenyl)methyl]-3-hydroxy-8-(trifluoromethoxy)quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-3-hydroxy-8-(trifluoromethoxy)quinoline-4-carboxylic acid?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-3-hydroxy-8-(trifluoromethoxy)quinoline-4-carboxylic acid is O=C(O)c1c(O)c(Cc2ccc(Cl)cc2)nc2c(OC(F)(F)F)cccc12.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-3-hydroxy-8-(trifluoromethoxy)quinoline-4-carboxylic acid?
The InChIKey is FCDSQVFIXQXOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF3NO4/c19-10-6-4-9(5-7-10)8-12-16(24)14(17(25)26)11-2-1-3-13(15(11)23-12)27-18(20,21)22/h1-7,24H,8H2,(H,25,26).
What are the key properties of 2-[(4-chlorophenyl)methyl]-3-hydroxy-8-(trifluoromethoxy)quinoline-4-carboxylic acid?
2-[(4-chlorophenyl)methyl]-3-hydroxy-8-(trifluoromethoxy)quinoline-4-carboxylic acid has a molecular weight of 397.74 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-3-hydroxy-8-(trifluoromethoxy)quinoline-4-carboxylic acid is sourced from PubChem (CID 11153727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).