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

C31H20ClF3N4O4 — CID 164515617

IUPAC3-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-pyridin-3-yl-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]benzoic acid
SMILESCc1nc2cc(C(F)(F)F)c(-c3cccnc3)c(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1cccc(C(=O)O)c1
InChIInChI=1S/C31H20ClF3N4O4/c1-17-38-25-14-24(31(33,34)35)27(20-6-3-9-37-16-20)23(15-36)28(25)29(40)39(17)10-11-43-26-8-7-21(32)13-22(26)18-4-2-5-19(12-18)30(41)42/h2-9,12-14,16H,10-11H2,1H3,(H,41,42)
InChIKeyBPWPHWQGYFQLQD-UHFFFAOYSA-N
MW604.97 g/mol
LogP6.76
Rot. Bonds7

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

3-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-pyridin-3-yl-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]benzoic acid (PubChem CID 164515617) 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-3-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-3-yl-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]benzoic acid
PubChem CID164515617
Molecular FormulaC31H20ClF3N4O4
Molecular Weight604.97 g/mol
Exact Mass604.11
IUPAC Name3-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-pyridin-3-yl-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]benzoic acid
SMILESCc1nc2cc(C(F)(F)F)c(-c3cccnc3)c(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1cccc(C(=O)O)c1
InChIInChI=1S/C31H20ClF3N4O4/c1-17-38-25-14-24(31(33,34)35)27(20-6-3-9-37-16-20)23(15-36)28(25)29(40)39(17)10-11-43-26-8-7-21(32)13-22(26)18-4-2-5-19(12-18)30(41)42/h2-9,12-14,16H,10-11H2,1H3,(H,41,42)
InChIKeyBPWPHWQGYFQLQD-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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-pyridin-3-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-3-yl-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]benzoic acid (CID 164515617) is 3-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-pyridin-3-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-3-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-3-yl-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]benzoic acid is Cc1nc2cc(C(F)(F)F)c(-c3cccnc3)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-3-yl-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]benzoic acid?
The InChIKey is BPWPHWQGYFQLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20ClF3N4O4/c1-17-38-25-14-24(31(33,34)35)27(20-6-3-9-37-16-20)23(15-36)28(25)29(40)39(17)10-11-43-26-8-7-21(32)13-22(26)18-4-2-5-19(12-18)30(41)42/h2-9,12-14,16H,10-11H2,1H3,(H,41,42).
What are the key properties of 3-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-pyridin-3-yl-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]benzoic acid?
3-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-pyridin-3-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-3-yl-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]benzoic acid is sourced from PubChem (CID 164515617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).