methyl 2-[(Z)-1-chloro-2-(3-cyanophenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate

C19H12ClN3O3 — CID 137309548

IUPACmethyl 2-[(Z)-1-chloro-2-(3-cyanophenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]c(/C(Cl)=C/c3cccc(C#N)c3)nc2c1
InChIInChI=1S/C19H12ClN3O3/c1-26-19(25)13-5-6-14-16(9-13)22-17(23-18(14)24)15(20)8-11-3-2-4-12(7-11)10-21/h2-9H,1H3,(H,22,23,24)/b15-8-
InChIKeyIPXULQPEGVDXCO-NVNXTCNLSA-N
MW365.78 g/mol
LogP3.32
Rot. Bonds3

About methyl 2-[(Z)-1-chloro-2-(3-cyanophenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate

methyl 2-[(Z)-1-chloro-2-(3-cyanophenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate (PubChem CID 137309548) has the molecular formula C19H12ClN3O3 and a molecular weight of 365.78 g/mol. Its IUPAC name is methyl 2-[(Z)-1-chloro-2-(3-cyanophenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(Z)-1-chloro-2-(3-cyanophenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate
PubChem CID137309548
Molecular FormulaC19H12ClN3O3
Molecular Weight365.78 g/mol
Exact Mass365.06
IUPAC Namemethyl 2-[(Z)-1-chloro-2-(3-cyanophenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]c(/C(Cl)=C/c3cccc(C#N)c3)nc2c1
InChIInChI=1S/C19H12ClN3O3/c1-26-19(25)13-5-6-14-16(9-13)22-17(23-18(14)24)15(20)8-11-3-2-4-12(7-11)10-21/h2-9H,1H3,(H,22,23,24)/b15-8-
InChIKeyIPXULQPEGVDXCO-NVNXTCNLSA-N
XLogP3.32
TPSA95.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.78
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(Z)-1-chloro-2-(3-cyanophenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate with MolForge

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Related Compounds

methyl 2-[(Z)-2-(4-bromophenyl)-1-chloroethenyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135736499
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-ethoxy-4-hydroxyphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 136877425
methyl 2-[1-chloro-2-(3-methyl-2-pyridinyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 136522236
2-[(Z)-1-chloro-2-(4-cyanophenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135847743
methyl 4-[(Z)-2-chloro-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)ethenyl]benzoate
CID 135811902
7-chloro-2-[(Z)-1-chloro-2-(3-chlorophenyl)ethenyl]-3H-quinazolin-4-one
CID 135809695
2-[(Z)-1-chloro-2-(3,5-dimethoxyphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid
CID 135789452
4-[2-chloro-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethenyl]benzonitrile
CID 135488318
2-[(Z)-1-chloro-2-[3-[(Z)-2-chloro-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenyl]ethenyl]-3H-quinazolin-4-one
CID 135868153
2-[(Z)-1-chloro-2-(4-methylphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid
CID 135789434

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(Z)-1-chloro-2-(3-cyanophenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate?
The IUPAC name of methyl 2-[(Z)-1-chloro-2-(3-cyanophenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate (CID 137309548) is methyl 2-[(Z)-1-chloro-2-(3-cyanophenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-[(Z)-1-chloro-2-(3-cyanophenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 2-[(Z)-1-chloro-2-(3-cyanophenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)[nH]c(/C(Cl)=C/c3cccc(C#N)c3)nc2c1.
What is the InChIKey of methyl 2-[(Z)-1-chloro-2-(3-cyanophenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate?
The InChIKey is IPXULQPEGVDXCO-NVNXTCNLSA-N. The full InChI is InChI=1S/C19H12ClN3O3/c1-26-19(25)13-5-6-14-16(9-13)22-17(23-18(14)24)15(20)8-11-3-2-4-12(7-11)10-21/h2-9H,1H3,(H,22,23,24)/b15-8-.
What are the key properties of methyl 2-[(Z)-1-chloro-2-(3-cyanophenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate?
methyl 2-[(Z)-1-chloro-2-(3-cyanophenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate has a molecular weight of 365.78 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(Z)-1-chloro-2-(3-cyanophenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate is sourced from PubChem (CID 137309548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).