2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-3H-quinazolin-4-one

C17H11ClN2O2 — CID 155564171

IUPAC2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-3H-quinazolin-4-one
SMILESO=C(/C=C/c1nc2ccccc2c(=O)[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C17H11ClN2O2/c18-12-7-5-11(6-8-12)15(21)9-10-16-19-14-4-2-1-3-13(14)17(22)20-16/h1-10H,(H,19,20,22)/b10-9+
InChIKeyNNSOBANHXCECBC-MDZDMXLPSA-N
MW310.74 g/mol
LogP3.47
Rot. Bonds3

About 2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-3H-quinazolin-4-one

2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-3H-quinazolin-4-one (PubChem CID 155564171) has the molecular formula C17H11ClN2O2 and a molecular weight of 310.74 g/mol. Its IUPAC name is 2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-3H-quinazolin-4-one
PubChem CID155564171
Molecular FormulaC17H11ClN2O2
Molecular Weight310.74 g/mol
Exact Mass310.05
IUPAC Name2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-3H-quinazolin-4-one
SMILESO=C(/C=C/c1nc2ccccc2c(=O)[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C17H11ClN2O2/c18-12-7-5-11(6-8-12)15(21)9-10-16-19-14-4-2-1-3-13(14)17(22)20-16/h1-10H,(H,19,20,22)/b10-9+
InChIKeyNNSOBANHXCECBC-MDZDMXLPSA-N
XLogP3.47
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-3H-quinazolin-4-one (CID 155564171) is 2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-3H-quinazolin-4-one is O=C(/C=C/c1nc2ccccc2c(=O)[nH]1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-3H-quinazolin-4-one?
The InChIKey is NNSOBANHXCECBC-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H11ClN2O2/c18-12-7-5-11(6-8-12)15(21)9-10-16-19-14-4-2-1-3-13(14)17(22)20-16/h1-10H,(H,19,20,22)/b10-9+.
What are the key properties of 2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-3H-quinazolin-4-one?
2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-3H-quinazolin-4-one has a molecular weight of 310.74 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-3H-quinazolin-4-one is sourced from PubChem (CID 155564171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).