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

C18H13ClN2O3 — CID 135789434

IUPAC2-[(Z)-1-chloro-2-(4-methylphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid
SMILESCc1ccc(/C=C(\Cl)c2nc3cc(C(=O)O)ccc3c(=O)[nH]2)cc1
InChIInChI=1S/C18H13ClN2O3/c1-10-2-4-11(5-3-10)8-14(19)16-20-15-9-12(18(23)24)6-7-13(15)17(22)21-16/h2-9H,1H3,(H,23,24)(H,20,21,22)/b14-8-
InChIKeyGORDUSZUQIVKAW-ZSOIEALJSA-N
MW340.77 g/mol
LogP3.67
Rot. Bonds3

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

2-[(Z)-1-chloro-2-(4-methylphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid (PubChem CID 135789434) has the molecular formula C18H13ClN2O3 and a molecular weight of 340.77 g/mol. Its IUPAC name is 2-[(Z)-1-chloro-2-(4-methylphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid.

Molecular Properties

Compound Name2-[(Z)-1-chloro-2-(4-methylphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid
PubChem CID135789434
Molecular FormulaC18H13ClN2O3
Molecular Weight340.77 g/mol
Exact Mass340.06
IUPAC Name2-[(Z)-1-chloro-2-(4-methylphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid
SMILESCc1ccc(/C=C(\Cl)c2nc3cc(C(=O)O)ccc3c(=O)[nH]2)cc1
InChIInChI=1S/C18H13ClN2O3/c1-10-2-4-11(5-3-10)8-14(19)16-20-15-9-12(18(23)24)6-7-13(15)17(22)21-16/h2-9H,1H3,(H,23,24)(H,20,21,22)/b14-8-
InChIKeyGORDUSZUQIVKAW-ZSOIEALJSA-N
XLogP3.67
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid
CID 135847734
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
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
2-[(Z)-1-chloro-2-(4-cyanophenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135847743
methyl 2-[(Z)-1-chloro-2-(4-prop-2-enoxyphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135991489
2-[1-chloro-2-(4-fluorophenyl)ethenyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 135452327
methyl 4-[(Z)-2-chloro-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)ethenyl]benzoate
CID 135811902
2-[(Z)-1-chloro-2-(5-methylthiophen-2-yl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135745942
7-chloro-2-[(Z)-1-chloro-2-(3-methylphenyl)ethenyl]-3H-quinazolin-4-one
CID 135847238
2-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-3H-quinazolin-4-one
CID 135847750

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-chloro-2-(4-methylphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid?
The IUPAC name of 2-[(Z)-1-chloro-2-(4-methylphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid (CID 135789434) is 2-[(Z)-1-chloro-2-(4-methylphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid.
What is the SMILES notation for 2-[(Z)-1-chloro-2-(4-methylphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid?
The canonical SMILES for 2-[(Z)-1-chloro-2-(4-methylphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid is Cc1ccc(/C=C(\Cl)c2nc3cc(C(=O)O)ccc3c(=O)[nH]2)cc1.
What is the InChIKey of 2-[(Z)-1-chloro-2-(4-methylphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid?
The InChIKey is GORDUSZUQIVKAW-ZSOIEALJSA-N. The full InChI is InChI=1S/C18H13ClN2O3/c1-10-2-4-11(5-3-10)8-14(19)16-20-15-9-12(18(23)24)6-7-13(15)17(22)21-16/h2-9H,1H3,(H,23,24)(H,20,21,22)/b14-8-.
What are the key properties of 2-[(Z)-1-chloro-2-(4-methylphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid?
2-[(Z)-1-chloro-2-(4-methylphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid has a molecular weight of 340.77 g/mol, XLogP of 3.67, 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-methylphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid is sourced from PubChem (CID 135789434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).