methyl 2-[(E)-2-(1-methyl-4-oxo-2,3-dihydroquinazolin-2-yl)ethenyl]benzoate

C19H18N2O3 — CID 101116620

IUPACmethyl 2-[(E)-2-(1-methyl-4-oxo-2,3-dihydroquinazolin-2-yl)ethenyl]benzoate
SMILESCOC(=O)c1ccccc1/C=C/C1NC(=O)c2ccccc2N1C
InChIInChI=1S/C19H18N2O3/c1-21-16-10-6-5-9-15(16)18(22)20-17(21)12-11-13-7-3-4-8-14(13)19(23)24-2/h3-12,17H,1-2H3,(H,20,22)/b12-11+
InChIKeyLQLBNAMNAHPFBI-VAWYXSNFSA-N
MW322.36 g/mol
LogP2.69
Rot. Bonds3

About methyl 2-[(E)-2-(1-methyl-4-oxo-2,3-dihydroquinazolin-2-yl)ethenyl]benzoate

methyl 2-[(E)-2-(1-methyl-4-oxo-2,3-dihydroquinazolin-2-yl)ethenyl]benzoate (PubChem CID 101116620) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is methyl 2-[(E)-2-(1-methyl-4-oxo-2,3-dihydroquinazolin-2-yl)ethenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(E)-2-(1-methyl-4-oxo-2,3-dihydroquinazolin-2-yl)ethenyl]benzoate
PubChem CID101116620
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Namemethyl 2-[(E)-2-(1-methyl-4-oxo-2,3-dihydroquinazolin-2-yl)ethenyl]benzoate
SMILESCOC(=O)c1ccccc1/C=C/C1NC(=O)c2ccccc2N1C
InChIInChI=1S/C19H18N2O3/c1-21-16-10-6-5-9-15(16)18(22)20-17(21)12-11-13-7-3-4-8-14(13)19(23)24-2/h3-12,17H,1-2H3,(H,20,22)/b12-11+
InChIKeyLQLBNAMNAHPFBI-VAWYXSNFSA-N
XLogP2.69
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-2-(1-methyl-4-oxo-2,3-dihydroquinazolin-2-yl)ethenyl]benzoate?
The IUPAC name of methyl 2-[(E)-2-(1-methyl-4-oxo-2,3-dihydroquinazolin-2-yl)ethenyl]benzoate (CID 101116620) is methyl 2-[(E)-2-(1-methyl-4-oxo-2,3-dihydroquinazolin-2-yl)ethenyl]benzoate.
What is the SMILES notation for methyl 2-[(E)-2-(1-methyl-4-oxo-2,3-dihydroquinazolin-2-yl)ethenyl]benzoate?
The canonical SMILES for methyl 2-[(E)-2-(1-methyl-4-oxo-2,3-dihydroquinazolin-2-yl)ethenyl]benzoate is COC(=O)c1ccccc1/C=C/C1NC(=O)c2ccccc2N1C.
What is the InChIKey of methyl 2-[(E)-2-(1-methyl-4-oxo-2,3-dihydroquinazolin-2-yl)ethenyl]benzoate?
The InChIKey is LQLBNAMNAHPFBI-VAWYXSNFSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-21-16-10-6-5-9-15(16)18(22)20-17(21)12-11-13-7-3-4-8-14(13)19(23)24-2/h3-12,17H,1-2H3,(H,20,22)/b12-11+.
What are the key properties of methyl 2-[(E)-2-(1-methyl-4-oxo-2,3-dihydroquinazolin-2-yl)ethenyl]benzoate?
methyl 2-[(E)-2-(1-methyl-4-oxo-2,3-dihydroquinazolin-2-yl)ethenyl]benzoate has a molecular weight of 322.36 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-2-(1-methyl-4-oxo-2,3-dihydroquinazolin-2-yl)ethenyl]benzoate is sourced from PubChem (CID 101116620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).