2-[(E)-2-(3-chlorophenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one

C18H15ClN2O3 — CID 137197700

IUPAC2-[(E)-2-(3-chlorophenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCOc1cc2nc(/C=C/c3cccc(Cl)c3)[nH]c(=O)c2cc1OC
InChIInChI=1S/C18H15ClN2O3/c1-23-15-9-13-14(10-16(15)24-2)20-17(21-18(13)22)7-6-11-4-3-5-12(19)8-11/h3-10H,1-2H3,(H,20,21,22)/b7-6+
InChIKeyUQXWEMQXVTUSTA-VOTSOKGWSA-N
MW342.78 g/mol
LogP3.76
Rot. Bonds4

About 2-[(E)-2-(3-chlorophenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one

2-[(E)-2-(3-chlorophenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one (PubChem CID 137197700) has the molecular formula C18H15ClN2O3 and a molecular weight of 342.78 g/mol. Its IUPAC name is 2-[(E)-2-(3-chlorophenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(E)-2-(3-chlorophenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one
PubChem CID137197700
Molecular FormulaC18H15ClN2O3
Molecular Weight342.78 g/mol
Exact Mass342.08
IUPAC Name2-[(E)-2-(3-chlorophenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCOc1cc2nc(/C=C/c3cccc(Cl)c3)[nH]c(=O)c2cc1OC
InChIInChI=1S/C18H15ClN2O3/c1-23-15-9-13-14(10-16(15)24-2)20-17(21-18(13)22)7-6-11-4-3-5-12(19)8-11/h3-10H,1-2H3,(H,20,21,22)/b7-6+
InChIKeyUQXWEMQXVTUSTA-VOTSOKGWSA-N
XLogP3.76
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3-chlorophenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The IUPAC name of 2-[(E)-2-(3-chlorophenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one (CID 137197700) is 2-[(E)-2-(3-chlorophenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(E)-2-(3-chlorophenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The canonical SMILES for 2-[(E)-2-(3-chlorophenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one is COc1cc2nc(/C=C/c3cccc(Cl)c3)[nH]c(=O)c2cc1OC.
What is the InChIKey of 2-[(E)-2-(3-chlorophenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The InChIKey is UQXWEMQXVTUSTA-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H15ClN2O3/c1-23-15-9-13-14(10-16(15)24-2)20-17(21-18(13)22)7-6-11-4-3-5-12(19)8-11/h3-10H,1-2H3,(H,20,21,22)/b7-6+.
What are the key properties of 2-[(E)-2-(3-chlorophenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one?
2-[(E)-2-(3-chlorophenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one has a molecular weight of 342.78 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3-chlorophenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one is sourced from PubChem (CID 137197700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).