methyl 2-[(Z)-2-(4-bromophenyl)-1-chloroethenyl]-4-oxo-3H-quinazoline-7-carboxylate

C18H12BrClN2O3 — CID 135736499

IUPACmethyl 2-[(Z)-2-(4-bromophenyl)-1-chloroethenyl]-4-oxo-3H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]c(/C(Cl)=C/c3ccc(Br)cc3)nc2c1
InChIInChI=1S/C18H12BrClN2O3/c1-25-18(24)11-4-7-13-15(9-11)21-16(22-17(13)23)14(20)8-10-2-5-12(19)6-3-10/h2-9H,1H3,(H,21,22,23)/b14-8-
InChIKeyLTEBXEONKOKQTE-ZSOIEALJSA-N
MW419.66 g/mol
LogP4.21
Rot. Bonds3

About methyl 2-[(Z)-2-(4-bromophenyl)-1-chloroethenyl]-4-oxo-3H-quinazoline-7-carboxylate

methyl 2-[(Z)-2-(4-bromophenyl)-1-chloroethenyl]-4-oxo-3H-quinazoline-7-carboxylate (PubChem CID 135736499) has the molecular formula C18H12BrClN2O3 and a molecular weight of 419.66 g/mol. Its IUPAC name is methyl 2-[(Z)-2-(4-bromophenyl)-1-chloroethenyl]-4-oxo-3H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(Z)-2-(4-bromophenyl)-1-chloroethenyl]-4-oxo-3H-quinazoline-7-carboxylate
PubChem CID135736499
Molecular FormulaC18H12BrClN2O3
Molecular Weight419.66 g/mol
Exact Mass417.97
IUPAC Namemethyl 2-[(Z)-2-(4-bromophenyl)-1-chloroethenyl]-4-oxo-3H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]c(/C(Cl)=C/c3ccc(Br)cc3)nc2c1
InChIInChI=1S/C18H12BrClN2O3/c1-25-18(24)11-4-7-13-15(9-11)21-16(22-17(13)23)14(20)8-10-2-5-12(19)6-3-10/h2-9H,1H3,(H,21,22,23)/b14-8-
InChIKeyLTEBXEONKOKQTE-ZSOIEALJSA-N
XLogP4.21
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.66
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(Z)-2-(4-bromophenyl)-1-chloroethenyl]-4-oxo-3H-quinazoline-7-carboxylate with MolForge

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Related Compounds

methyl 2-[(Z)-1-chloro-2-(4-prop-2-enoxyphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135991489
methyl 2-[(Z)-1-chloro-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135789402
methyl 2-[(Z)-1-chloro-2-(3-cyanophenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 137309548
methyl 2-[(Z)-1-chloro-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 136877425
methyl 4-[(Z)-2-chloro-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)ethenyl]benzoate
CID 135811902
2-[(Z)-1-chloro-2-(4-methylphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid
CID 135789434
methyl 2-[1-chloro-2-(3-methyl-2-pyridinyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 136522236
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
4-[(Z)-2-chloro-2-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)ethenyl]-N-methylbenzamide
CID 137306501
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(Z)-2-(4-bromophenyl)-1-chloroethenyl]-4-oxo-3H-quinazoline-7-carboxylate?
The IUPAC name of methyl 2-[(Z)-2-(4-bromophenyl)-1-chloroethenyl]-4-oxo-3H-quinazoline-7-carboxylate (CID 135736499) is methyl 2-[(Z)-2-(4-bromophenyl)-1-chloroethenyl]-4-oxo-3H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-[(Z)-2-(4-bromophenyl)-1-chloroethenyl]-4-oxo-3H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 2-[(Z)-2-(4-bromophenyl)-1-chloroethenyl]-4-oxo-3H-quinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)[nH]c(/C(Cl)=C/c3ccc(Br)cc3)nc2c1.
What is the InChIKey of methyl 2-[(Z)-2-(4-bromophenyl)-1-chloroethenyl]-4-oxo-3H-quinazoline-7-carboxylate?
The InChIKey is LTEBXEONKOKQTE-ZSOIEALJSA-N. The full InChI is InChI=1S/C18H12BrClN2O3/c1-25-18(24)11-4-7-13-15(9-11)21-16(22-17(13)23)14(20)8-10-2-5-12(19)6-3-10/h2-9H,1H3,(H,21,22,23)/b14-8-.
What are the key properties of methyl 2-[(Z)-2-(4-bromophenyl)-1-chloroethenyl]-4-oxo-3H-quinazoline-7-carboxylate?
methyl 2-[(Z)-2-(4-bromophenyl)-1-chloroethenyl]-4-oxo-3H-quinazoline-7-carboxylate has a molecular weight of 419.66 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(Z)-2-(4-bromophenyl)-1-chloroethenyl]-4-oxo-3H-quinazoline-7-carboxylate is sourced from PubChem (CID 135736499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).