4-[1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethoxy]-3-fluorobenzoic acid

C18H14ClFN2O4 — CID 178098020

IUPAC4-[1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethoxy]-3-fluorobenzoic acid
SMILESCc1nc2cc(Cl)c(C(C)Oc3ccc(C(=O)O)cc3F)cc2c(=O)[nH]1
InChIInChI=1S/C18H14ClFN2O4/c1-8(26-16-4-3-10(18(24)25)5-14(16)20)11-6-12-15(7-13(11)19)21-9(2)22-17(12)23/h3-8H,1-2H3,(H,24,25)(H,21,22,23)
InChIKeyYGXXEVDWPPLMAD-UHFFFAOYSA-N
MW376.77 g/mol
LogP3.86
Rot. Bonds4

About 4-[1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethoxy]-3-fluorobenzoic acid

4-[1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethoxy]-3-fluorobenzoic acid (PubChem CID 178098020) has the molecular formula C18H14ClFN2O4 and a molecular weight of 376.77 g/mol. Its IUPAC name is 4-[1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethoxy]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethoxy]-3-fluorobenzoic acid
PubChem CID178098020
Molecular FormulaC18H14ClFN2O4
Molecular Weight376.77 g/mol
Exact Mass376.06
IUPAC Name4-[1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethoxy]-3-fluorobenzoic acid
SMILESCc1nc2cc(Cl)c(C(C)Oc3ccc(C(=O)O)cc3F)cc2c(=O)[nH]1
InChIInChI=1S/C18H14ClFN2O4/c1-8(26-16-4-3-10(18(24)25)5-14(16)20)11-6-12-15(7-13(11)19)21-9(2)22-17(12)23/h3-8H,1-2H3,(H,24,25)(H,21,22,23)
InChIKeyYGXXEVDWPPLMAD-UHFFFAOYSA-N
XLogP3.86
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.77
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

7-chloro-6-[(1R)-1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-fluorophenoxy]ethyl]-2-methyl-3H-quinazolin-4-one
CID 178097086
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
3-chloro-4-[[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]methoxy]benzoic acid
CID 178097276
methyl 4-[1-[5-fluoro-2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethoxy]benzoate
CID 178097339
methyl 3-fluoro-4-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]benzoate
CID 178097467
tert-butyl 4-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethoxy]benzoate
CID 178097504
tert-butyl 4-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]benzoate
CID 178097533
7-chloro-6-[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-fluorophenoxy]ethyl]-2-methyl-3H-quinazolin-4-one
CID 178097568

Frequently Asked Questions

What is the IUPAC name of 4-[1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethoxy]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethoxy]-3-fluorobenzoic acid (CID 178098020) is 4-[1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethoxy]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethoxy]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethoxy]-3-fluorobenzoic acid is Cc1nc2cc(Cl)c(C(C)Oc3ccc(C(=O)O)cc3F)cc2c(=O)[nH]1.
What is the InChIKey of 4-[1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethoxy]-3-fluorobenzoic acid?
The InChIKey is YGXXEVDWPPLMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN2O4/c1-8(26-16-4-3-10(18(24)25)5-14(16)20)11-6-12-15(7-13(11)19)21-9(2)22-17(12)23/h3-8H,1-2H3,(H,24,25)(H,21,22,23).
What are the key properties of 4-[1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethoxy]-3-fluorobenzoic acid?
4-[1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethoxy]-3-fluorobenzoic acid has a molecular weight of 376.77 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethoxy]-3-fluorobenzoic acid is sourced from PubChem (CID 178098020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).