[2-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenyl] acetate

C18H14N2O3 — CID 135611370

IUPAC[2-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1/C=C/c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C18H14N2O3/c1-12(21)23-16-9-5-2-6-13(16)10-11-17-19-15-8-4-3-7-14(15)18(22)20-17/h2-11H,1H3,(H,19,20,22)/b11-10+
InChIKeyLJZKBSPEMLUGJR-ZHACJKMWSA-N
MW306.32 g/mol
LogP3.02
Rot. Bonds3

About [2-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenyl] acetate

[2-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenyl] acetate (PubChem CID 135611370) has the molecular formula C18H14N2O3 and a molecular weight of 306.32 g/mol. Its IUPAC name is [2-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenyl] acetate
PubChem CID135611370
Molecular FormulaC18H14N2O3
Molecular Weight306.32 g/mol
Exact Mass306.10
IUPAC Name[2-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1/C=C/c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C18H14N2O3/c1-12(21)23-16-9-5-2-6-13(16)10-11-17-19-15-8-4-3-7-14(15)18(22)20-17/h2-11H,1H3,(H,19,20,22)/b11-10+
InChIKeyLJZKBSPEMLUGJR-ZHACJKMWSA-N
XLogP3.02
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 ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenyl] acetate?
The IUPAC name of [2-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenyl] acetate (CID 135611370) is [2-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenyl] acetate.
What is the SMILES notation for [2-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenyl] acetate?
The canonical SMILES for [2-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenyl] acetate is CC(=O)Oc1ccccc1/C=C/c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of [2-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenyl] acetate?
The InChIKey is LJZKBSPEMLUGJR-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H14N2O3/c1-12(21)23-16-9-5-2-6-13(16)10-11-17-19-15-8-4-3-7-14(15)18(22)20-17/h2-11H,1H3,(H,19,20,22)/b11-10+.
What are the key properties of [2-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenyl] acetate?
[2-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenyl] acetate has a molecular weight of 306.32 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenyl] acetate is sourced from PubChem (CID 135611370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).