3-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-pyridin-4-yl-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]benzoic acid

C31H20ClF3N4O4 — CID 164515615

IUPAC3-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-pyridin-4-yl-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]benzoic acid
SMILESCc1nc2cc(C(F)(F)F)c(-c3ccncc3)c(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1cccc(C(=O)O)c1
InChIInChI=1S/C31H20ClF3N4O4/c1-17-38-25-15-24(31(33,34)35)27(18-7-9-37-10-8-18)23(16-36)28(25)29(40)39(17)11-12-43-26-6-5-21(32)14-22(26)19-3-2-4-20(13-19)30(41)42/h2-10,13-15H,11-12H2,1H3,(H,41,42)
InChIKeyIFOUBOVDIUCNIT-UHFFFAOYSA-N
MW604.97 g/mol
LogP6.76
Rot. Bonds7

About 3-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-pyridin-4-yl-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]benzoic acid

3-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-pyridin-4-yl-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]benzoic acid (PubChem CID 164515615) has the molecular formula C31H20ClF3N4O4 and a molecular weight of 604.97 g/mol. Its IUPAC name is 3-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-pyridin-4-yl-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-pyridin-4-yl-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]benzoic acid
PubChem CID164515615
Molecular FormulaC31H20ClF3N4O4
Molecular Weight604.97 g/mol
Exact Mass604.11
IUPAC Name3-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-pyridin-4-yl-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]benzoic acid
SMILESCc1nc2cc(C(F)(F)F)c(-c3ccncc3)c(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1cccc(C(=O)O)c1
InChIInChI=1S/C31H20ClF3N4O4/c1-17-38-25-15-24(31(33,34)35)27(18-7-9-37-10-8-18)23(16-36)28(25)29(40)39(17)11-12-43-26-6-5-21(32)14-22(26)19-3-2-4-20(13-19)30(41)42/h2-10,13-15H,11-12H2,1H3,(H,41,42)
InChIKeyIFOUBOVDIUCNIT-UHFFFAOYSA-N
XLogP6.76
TPSA118.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.97
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-pyridin-4-yl-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]benzoic 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 3-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-pyridin-4-yl-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]benzoic acid?
The IUPAC name of 3-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-pyridin-4-yl-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]benzoic acid (CID 164515615) is 3-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-pyridin-4-yl-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]benzoic acid.
What is the SMILES notation for 3-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-pyridin-4-yl-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]benzoic acid?
The canonical SMILES for 3-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-pyridin-4-yl-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]benzoic acid is Cc1nc2cc(C(F)(F)F)c(-c3ccncc3)c(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-pyridin-4-yl-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]benzoic acid?
The InChIKey is IFOUBOVDIUCNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20ClF3N4O4/c1-17-38-25-15-24(31(33,34)35)27(18-7-9-37-10-8-18)23(16-36)28(25)29(40)39(17)11-12-43-26-6-5-21(32)14-22(26)19-3-2-4-20(13-19)30(41)42/h2-10,13-15H,11-12H2,1H3,(H,41,42).
What are the key properties of 3-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-pyridin-4-yl-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]benzoic acid?
3-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-pyridin-4-yl-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]benzoic acid has a molecular weight of 604.97 g/mol, XLogP of 6.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-pyridin-4-yl-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]benzoic acid is sourced from PubChem (CID 164515615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).