4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]benzoic acid

C31H21F3N2O3 — CID 23648480

IUPAC4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIInChI=1S/C31H21F3N2O3/c32-31(33,34)26-11-5-10-24-27(25(18-36-28(24)26)29(37)20-6-2-1-3-7-20)22-8-4-9-23(16-22)35-17-19-12-14-21(15-13-19)30(38)39/h1-16,18,35H,17H2,(H,38,39)
InChIKeyWPUHRYSDQSXTGR-UHFFFAOYSA-N
MW526.51 g/mol
LogP7.46
Rot. Bonds7

About 4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]benzoic acid

4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]benzoic acid (PubChem CID 23648480) has the molecular formula C31H21F3N2O3 and a molecular weight of 526.51 g/mol. Its IUPAC name is 4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]benzoic acid
PubChem CID23648480
Molecular FormulaC31H21F3N2O3
Molecular Weight526.51 g/mol
Exact Mass526.15
IUPAC Name4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIInChI=1S/C31H21F3N2O3/c32-31(33,34)26-11-5-10-24-27(25(18-36-28(24)26)29(37)20-6-2-1-3-7-20)22-8-4-9-23(16-22)35-17-19-12-14-21(15-13-19)30(38)39/h1-16,18,35H,17H2,(H,38,39)
InChIKeyWPUHRYSDQSXTGR-UHFFFAOYSA-N
XLogP7.46
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.51
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]benzoic acid?
The IUPAC name of 4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]benzoic acid (CID 23648480) is 4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]benzoic acid?
The canonical SMILES for 4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]benzoic acid is O=C(O)c1ccc(CNc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1.
What is the InChIKey of 4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]benzoic acid?
The InChIKey is WPUHRYSDQSXTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21F3N2O3/c32-31(33,34)26-11-5-10-24-27(25(18-36-28(24)26)29(37)20-6-2-1-3-7-20)22-8-4-9-23(16-22)35-17-19-12-14-21(15-13-19)30(38)39/h1-16,18,35H,17H2,(H,38,39).
What are the key properties of 4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]benzoic acid?
4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]benzoic acid has a molecular weight of 526.51 g/mol, XLogP of 7.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]benzoic acid is sourced from PubChem (CID 23648480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).