1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]pyrrole-2-carboxylic acid

C36H25F3N2O4 — CID 66913476

IUPAC1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]pyrrole-2-carboxylic acid
SMILESO=C(c1ccccc1)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(OCc2ccc(Cn3cccc3C(=O)O)cc2)c1
InChIInChI=1S/C36H25F3N2O4/c37-36(38,39)30-12-5-11-28-32(29(20-40-33(28)30)34(42)25-7-2-1-3-8-25)26-9-4-10-27(19-26)45-22-24-16-14-23(15-17-24)21-41-18-6-13-31(41)35(43)44/h1-20H,21-22H2,(H,43,44)
InChIKeyQSZOKTOZOGKYSQ-UHFFFAOYSA-N
MW606.60 g/mol
LogP8.28
Rot. Bonds9

About 1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]pyrrole-2-carboxylic acid

1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]pyrrole-2-carboxylic acid (PubChem CID 66913476) has the molecular formula C36H25F3N2O4 and a molecular weight of 606.60 g/mol. Its IUPAC name is 1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]pyrrole-2-carboxylic acid
PubChem CID66913476
Molecular FormulaC36H25F3N2O4
Molecular Weight606.60 g/mol
Exact Mass606.18
IUPAC Name1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]pyrrole-2-carboxylic acid
SMILESO=C(c1ccccc1)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(OCc2ccc(Cn3cccc3C(=O)O)cc2)c1
InChIInChI=1S/C36H25F3N2O4/c37-36(38,39)30-12-5-11-28-32(29(20-40-33(28)30)34(42)25-7-2-1-3-8-25)26-9-4-10-27(19-26)45-22-24-16-14-23(15-17-24)21-41-18-6-13-31(41)35(43)44/h1-20H,21-22H2,(H,43,44)
InChIKeyQSZOKTOZOGKYSQ-UHFFFAOYSA-N
XLogP8.28
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.60
LogP ≤ 58.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]pyrrole-2-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 1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]pyrrole-2-carboxylic acid (CID 66913476) is 1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]pyrrole-2-carboxylic acid is O=C(c1ccccc1)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(OCc2ccc(Cn3cccc3C(=O)O)cc2)c1.
What is the InChIKey of 1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]pyrrole-2-carboxylic acid?
The InChIKey is QSZOKTOZOGKYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25F3N2O4/c37-36(38,39)30-12-5-11-28-32(29(20-40-33(28)30)34(42)25-7-2-1-3-8-25)26-9-4-10-27(19-26)45-22-24-16-14-23(15-17-24)21-41-18-6-13-31(41)35(43)44/h1-20H,21-22H2,(H,43,44).
What are the key properties of 1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]pyrrole-2-carboxylic acid?
1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]pyrrole-2-carboxylic acid has a molecular weight of 606.60 g/mol, XLogP of 8.28, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 66913476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).