methyl 4-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]benzoate

C18H14N2O3 — CID 135681156

IUPACmethyl 4-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/c2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C18H14N2O3/c1-23-18(22)13-9-6-12(7-10-13)8-11-16-19-15-5-3-2-4-14(15)17(21)20-16/h2-11H,1H3,(H,19,20,21)/b11-8+
InChIKeyKXGSPKRZXCOUNZ-DHZHZOJOSA-N
MW306.32 g/mol
LogP2.88
Rot. Bonds3

About methyl 4-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]benzoate

methyl 4-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]benzoate (PubChem CID 135681156) has the molecular formula C18H14N2O3 and a molecular weight of 306.32 g/mol. Its IUPAC name is methyl 4-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]benzoate
PubChem CID135681156
Molecular FormulaC18H14N2O3
Molecular Weight306.32 g/mol
Exact Mass306.10
IUPAC Namemethyl 4-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/c2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C18H14N2O3/c1-23-18(22)13-9-6-12(7-10-13)8-11-16-19-15-5-3-2-4-14(15)17(21)20-16/h2-11H,1H3,(H,19,20,21)/b11-8+
InChIKeyKXGSPKRZXCOUNZ-DHZHZOJOSA-N
XLogP2.88
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-Anilino-4H-3,1-benzoxazin-4-one
CID 589883
Benzoic acid, o-(2-methyl-3-(4(3H)-quinazolinonyl)), methyl ester
CID 16175
Benzyl N-{[4-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)phenyl]methyl}carbamate
CID 135566971
methyl 2-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1(4H)-yl)benzoate
CID 914529
4-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]benzoic acid
CID 135681222
2-[(4-methyl-6-oxo-6H-pyrimido[2,1-b]quinazolin-2-yl)amino]benzoic acid
CID 698347
N-[3-(4-oxo-4H-3,1-benzoxazin-2-yl)phenyl]acetamide
CID 693837
2-(2-Iodo-phenylamino)-7-methyl-benzo[d][1,3]oxazin-4-one
CID 10762177
Methyl 2-(chloromethyl)-4-oxo-3,4-dihydroquinazoline-7-carboxylate
CID 135520070
Sdccgsbi-0660206.P001
CID 135611366
2-((E)-2-p-Tolyl-vinyl)-3H-quinazolin-4-one
CID 135650670
benzyl N-[[4-(8-methyl-4-oxo-3H-quinazolin-2-yl)phenyl]methyl]carbamate
CID 136215774

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]benzoate?
The IUPAC name of methyl 4-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]benzoate (CID 135681156) is methyl 4-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]benzoate?
The canonical SMILES for methyl 4-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]benzoate is COC(=O)c1ccc(/C=C/c2nc3ccccc3c(=O)[nH]2)cc1.
What is the InChIKey of methyl 4-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]benzoate?
The InChIKey is KXGSPKRZXCOUNZ-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H14N2O3/c1-23-18(22)13-9-6-12(7-10-13)8-11-16-19-15-5-3-2-4-14(15)17(21)20-16/h2-11H,1H3,(H,19,20,21)/b11-8+.
What are the key properties of methyl 4-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]benzoate?
methyl 4-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]benzoate has a molecular weight of 306.32 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]benzoate is sourced from PubChem (CID 135681156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).