2-[3-fluoro-4-(4-heptoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid

C30H27F4NO3 — CID 156547446

IUPAC2-[3-fluoro-4-(4-heptoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid
SMILESCCCCCCCOc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(C(F)(F)F)ccc4n3)cc2F)cc1
InChIInChI=1S/C30H27F4NO3/c1-2-3-4-5-6-15-38-22-11-7-19(8-12-22)23-13-9-20(16-26(23)31)28-18-25(29(36)37)24-17-21(30(32,33)34)10-14-27(24)35-28/h7-14,16-18H,2-6,15H2,1H3,(H,36,37)
InChIKeySTADFCXCXMMKBP-UHFFFAOYSA-N
MW525.54 g/mol
LogP8.77
Rot. Bonds10

About 2-[3-fluoro-4-(4-heptoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid

2-[3-fluoro-4-(4-heptoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid (PubChem CID 156547446) has the molecular formula C30H27F4NO3 and a molecular weight of 525.54 g/mol. Its IUPAC name is 2-[3-fluoro-4-(4-heptoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-fluoro-4-(4-heptoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid
PubChem CID156547446
Molecular FormulaC30H27F4NO3
Molecular Weight525.54 g/mol
Exact Mass525.19
IUPAC Name2-[3-fluoro-4-(4-heptoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid
SMILESCCCCCCCOc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(C(F)(F)F)ccc4n3)cc2F)cc1
InChIInChI=1S/C30H27F4NO3/c1-2-3-4-5-6-15-38-22-11-7-19(8-12-22)23-13-9-20(16-26(23)31)28-18-25(29(36)37)24-17-21(30(32,33)34)10-14-27(24)35-28/h7-14,16-18H,2-6,15H2,1H3,(H,36,37)
InChIKeySTADFCXCXMMKBP-UHFFFAOYSA-N
XLogP8.77
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.54
LogP ≤ 58.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[3-fluoro-4-(4-heptoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(4-heptoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid?
The IUPAC name of 2-[3-fluoro-4-(4-heptoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid (CID 156547446) is 2-[3-fluoro-4-(4-heptoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[3-fluoro-4-(4-heptoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid?
The canonical SMILES for 2-[3-fluoro-4-(4-heptoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid is CCCCCCCOc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(C(F)(F)F)ccc4n3)cc2F)cc1.
What is the InChIKey of 2-[3-fluoro-4-(4-heptoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid?
The InChIKey is STADFCXCXMMKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F4NO3/c1-2-3-4-5-6-15-38-22-11-7-19(8-12-22)23-13-9-20(16-26(23)31)28-18-25(29(36)37)24-17-21(30(32,33)34)10-14-27(24)35-28/h7-14,16-18H,2-6,15H2,1H3,(H,36,37).
What are the key properties of 2-[3-fluoro-4-(4-heptoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid?
2-[3-fluoro-4-(4-heptoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid has a molecular weight of 525.54 g/mol, XLogP of 8.77, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(4-heptoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid is sourced from PubChem (CID 156547446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).