3-chloro-4-[[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]methoxy]benzoic acid

C18H12ClF3N2O4 — CID 178097276

IUPAC3-chloro-4-[[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]methoxy]benzoic acid
SMILESCc1nc2cc(C(F)(F)F)c(COc3ccc(C(=O)O)cc3Cl)cc2c(=O)[nH]1
InChIInChI=1S/C18H12ClF3N2O4/c1-8-23-14-6-12(18(20,21)22)10(4-11(14)16(25)24-8)7-28-15-3-2-9(17(26)27)5-13(15)19/h2-6H,7H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyAUOVMLVKQCEGOR-UHFFFAOYSA-N
MW412.75 g/mol
LogP4.18
Rot. Bonds4

About 3-chloro-4-[[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]methoxy]benzoic acid

3-chloro-4-[[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]methoxy]benzoic acid (PubChem CID 178097276) has the molecular formula C18H12ClF3N2O4 and a molecular weight of 412.75 g/mol. Its IUPAC name is 3-chloro-4-[[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]methoxy]benzoic acid
PubChem CID178097276
Molecular FormulaC18H12ClF3N2O4
Molecular Weight412.75 g/mol
Exact Mass412.04
IUPAC Name3-chloro-4-[[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]methoxy]benzoic acid
SMILESCc1nc2cc(C(F)(F)F)c(COc3ccc(C(=O)O)cc3Cl)cc2c(=O)[nH]1
InChIInChI=1S/C18H12ClF3N2O4/c1-8-23-14-6-12(18(20,21)22)10(4-11(14)16(25)24-8)7-28-15-3-2-9(17(26)27)5-13(15)19/h2-6H,7H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyAUOVMLVKQCEGOR-UHFFFAOYSA-N
XLogP4.18
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.75
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-chloro-4-[[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]methoxy]benzoic acid with MolForge

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Related Compounds

6(4-chloro-3-ethoxy-phenyl)-7-isopropyl-2-methyl-3H-quinazoline-4-one
CID 135492547
6-(4-Chloro-3-propoxy-phenyl)-7-isopropyl-2-methyl-3h-quinazolin-4-one
CID 136094799
6-(3-butoxy-4-chloro-phenyl)-7-isopropyl-2-methyl-3H-quinazolin-4-one
CID 136094805
2-[2-chloro-5-(2-methyl-4-oxo-7-propan-2-yl-3H-quinazolin-6-yl)phenoxy]acetic acid
CID 136094804
5-[[2-Chloro-4-(trifluoromethyl)phenoxy]methyl]-2-(propanoylamino)benzoic acid
CID 24995613
5-Chloro-2-[(6-fluoronaphthalene-2-carbonyl)amino]-4-(2,2,2-trifluoroethoxy)benzoic acid
CID 132090020
6-[4-chloro-3-(3-fluoropropoxy)phenyl]-2-methyl-7-propan-2-yl-3H-quinazolin-4-one
CID 140174474
butyl 4-[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]benzoate
CID 178097089
tert-butyl 4-[(1R)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethoxy]benzoate
CID 178097114
methyl 3-fluoro-4-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethoxy]benzoate
CID 178097194
3-fluoro-4-[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]benzoic acid
CID 178097246
methyl 4-[(1S)-1-[5-fluoro-2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethoxy]benzoate
CID 178097248

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]methoxy]benzoic acid?
The IUPAC name of 3-chloro-4-[[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]methoxy]benzoic acid (CID 178097276) is 3-chloro-4-[[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]methoxy]benzoic acid.
What is the SMILES notation for 3-chloro-4-[[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]methoxy]benzoic acid?
The canonical SMILES for 3-chloro-4-[[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]methoxy]benzoic acid is Cc1nc2cc(C(F)(F)F)c(COc3ccc(C(=O)O)cc3Cl)cc2c(=O)[nH]1.
What is the InChIKey of 3-chloro-4-[[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]methoxy]benzoic acid?
The InChIKey is AUOVMLVKQCEGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N2O4/c1-8-23-14-6-12(18(20,21)22)10(4-11(14)16(25)24-8)7-28-15-3-2-9(17(26)27)5-13(15)19/h2-6H,7H2,1H3,(H,26,27)(H,23,24,25).
What are the key properties of 3-chloro-4-[[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]methoxy]benzoic acid?
3-chloro-4-[[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]methoxy]benzoic acid has a molecular weight of 412.75 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]methoxy]benzoic acid is sourced from PubChem (CID 178097276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).