2-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid

C17H10ClFN2O3 — CID 135847734

IUPAC2-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid
SMILESO=C(O)c1ccc2c(=O)[nH]c(/C(Cl)=C/c3ccc(F)cc3)nc2c1
InChIInChI=1S/C17H10ClFN2O3/c18-13(7-9-1-4-11(19)5-2-9)15-20-14-8-10(17(23)24)3-6-12(14)16(22)21-15/h1-8H,(H,23,24)(H,20,21,22)/b13-7-
InChIKeyBRTGOAQTIJOGFL-QPEQYQDCSA-N
MW344.73 g/mol
LogP3.50
Rot. Bonds3

About 2-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid

2-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid (PubChem CID 135847734) has the molecular formula C17H10ClFN2O3 and a molecular weight of 344.73 g/mol. Its IUPAC name is 2-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid.

Molecular Properties

Compound Name2-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid
PubChem CID135847734
Molecular FormulaC17H10ClFN2O3
Molecular Weight344.73 g/mol
Exact Mass344.04
IUPAC Name2-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid
SMILESO=C(O)c1ccc2c(=O)[nH]c(/C(Cl)=C/c3ccc(F)cc3)nc2c1
InChIInChI=1S/C17H10ClFN2O3/c18-13(7-9-1-4-11(19)5-2-9)15-20-14-8-10(17(23)24)3-6-12(14)16(22)21-15/h1-8H,(H,23,24)(H,20,21,22)/b13-7-
InChIKeyBRTGOAQTIJOGFL-QPEQYQDCSA-N
XLogP3.50
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.73
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(Z)-1-chloro-2-(4-methylphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid
CID 135789434
2-[1-chloro-2-(4-fluorophenyl)ethenyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 135452327
2-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-3H-quinazolin-4-one
CID 135847750
2-[(Z)-1-chloro-2-(3,5-dimethoxyphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid
CID 135789452
2-[1-chloro-2-(2-methylpyrazol-3-yl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid
CID 154747117
2-[(Z)-1-chloro-2-(4-cyanophenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135847743
2-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135549186
methyl 2-[(Z)-2-(4-bromophenyl)-1-chloroethenyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135736499
2-[(E)-1-chloro-2-[3-methoxy-4-(2-methylpropoxy)phenyl]ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid
CID 154810553
methyl 2-[(Z)-1-chloro-2-(4-prop-2-enoxyphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135991489
2-[(Z)-1-chloro-2-(1-phenylpyrazol-4-yl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135725634
7-chloro-2-[(Z)-1-chloro-2-(3,4-dichlorophenyl)ethenyl]-3H-quinazolin-4-one
CID 135847774

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid?
The IUPAC name of 2-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid (CID 135847734) is 2-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid.
What is the SMILES notation for 2-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid?
The canonical SMILES for 2-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid is O=C(O)c1ccc2c(=O)[nH]c(/C(Cl)=C/c3ccc(F)cc3)nc2c1.
What is the InChIKey of 2-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid?
The InChIKey is BRTGOAQTIJOGFL-QPEQYQDCSA-N. The full InChI is InChI=1S/C17H10ClFN2O3/c18-13(7-9-1-4-11(19)5-2-9)15-20-14-8-10(17(23)24)3-6-12(14)16(22)21-15/h1-8H,(H,23,24)(H,20,21,22)/b13-7-.
What are the key properties of 2-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid?
2-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid has a molecular weight of 344.73 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid is sourced from PubChem (CID 135847734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).