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

C19H16ClFN2O4 — CID 178097875

IUPACmethyl 4-[1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethoxy]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(OC(C)c2cc3c(=O)[nH]c(C)nc3cc2Cl)c(F)c1
InChIInChI=1S/C19H16ClFN2O4/c1-9(27-17-5-4-11(6-15(17)21)19(25)26-3)12-7-13-16(8-14(12)20)22-10(2)23-18(13)24/h4-9H,1-3H3,(H,22,23,24)
InChIKeyYYDBQPDMPGBZNO-UHFFFAOYSA-N
MW390.80 g/mol
LogP3.95
Rot. Bonds4

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

methyl 4-[1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethoxy]-3-fluorobenzoate (PubChem CID 178097875) has the molecular formula C19H16ClFN2O4 and a molecular weight of 390.80 g/mol. Its IUPAC name is methyl 4-[1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethoxy]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethoxy]-3-fluorobenzoate
PubChem CID178097875
Molecular FormulaC19H16ClFN2O4
Molecular Weight390.80 g/mol
Exact Mass390.08
IUPAC Namemethyl 4-[1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethoxy]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(OC(C)c2cc3c(=O)[nH]c(C)nc3cc2Cl)c(F)c1
InChIInChI=1S/C19H16ClFN2O4/c1-9(27-17-5-4-11(6-15(17)21)19(25)26-3)12-7-13-16(8-14(12)20)22-10(2)23-18(13)24/h4-9H,1-3H3,(H,22,23,24)
InChIKeyYYDBQPDMPGBZNO-UHFFFAOYSA-N
XLogP3.95
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.80
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethoxy]-3-fluorobenzoate with MolForge

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Related Compounds

methyl 3-fluoro-4-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethoxy]benzoate
CID 178097194
methyl 3-fluoro-4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propyl]amino]benzoate
CID 178097737
methyl 4-fluoro-5-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylate
CID 178097850
methyl 2-[(2,5-dichlorophenoxy)methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135836476
tert-butyl 4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoate
CID 178098058
methyl 2-methylsulfanyl-4-oxo-3H-quinazoline-7-carboxylate
CID 135657698
methyl 4-oxo-2-[(2,4,5-trichlorophenoxy)methyl]-3H-quinazoline-7-carboxylate
CID 135887550
methyl 2-[(2,4-difluorophenyl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135585239
methyl 3-chloro-4-methylquinoline-6-carboxylate
CID 67961110
2-(2-fluoro-4-methoxycarbonylphenyl)propanoic acid
CID 117324862
(6-fluoro-2-methyl-4-oxo-3H-quinazolin-7-yl)boronic acid
CID 166092343
tert-butyl 4-[(1R)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]benzoate
CID 178098043

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethoxy]-3-fluorobenzoate?
The IUPAC name of methyl 4-[1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethoxy]-3-fluorobenzoate (CID 178097875) is methyl 4-[1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethoxy]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethoxy]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethoxy]-3-fluorobenzoate is COC(=O)c1ccc(OC(C)c2cc3c(=O)[nH]c(C)nc3cc2Cl)c(F)c1.
What is the InChIKey of methyl 4-[1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethoxy]-3-fluorobenzoate?
The InChIKey is YYDBQPDMPGBZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN2O4/c1-9(27-17-5-4-11(6-15(17)21)19(25)26-3)12-7-13-16(8-14(12)20)22-10(2)23-18(13)24/h4-9H,1-3H3,(H,22,23,24).
What are the key properties of methyl 4-[1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethoxy]-3-fluorobenzoate?
methyl 4-[1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethoxy]-3-fluorobenzoate has a molecular weight of 390.80 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethoxy]-3-fluorobenzoate is sourced from PubChem (CID 178097875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).