6-chloro-2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3H-quinazolin-4-one

C18H15ClN2O3 — CID 137197704

IUPAC6-chloro-2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3H-quinazolin-4-one
SMILESCOc1cc(/C=C/c2nc3ccc(Cl)cc3c(=O)[nH]2)cc(OC)c1
InChIInChI=1S/C18H15ClN2O3/c1-23-13-7-11(8-14(10-13)24-2)3-6-17-20-16-5-4-12(19)9-15(16)18(22)21-17/h3-10H,1-2H3,(H,20,21,22)/b6-3+
InChIKeyLFHWRDOVAGRTIH-ZZXKWVIFSA-N
MW342.78 g/mol
LogP3.76
Rot. Bonds4

About 6-chloro-2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3H-quinazolin-4-one

6-chloro-2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3H-quinazolin-4-one (PubChem CID 137197704) has the molecular formula C18H15ClN2O3 and a molecular weight of 342.78 g/mol. Its IUPAC name is 6-chloro-2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-chloro-2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3H-quinazolin-4-one
PubChem CID137197704
Molecular FormulaC18H15ClN2O3
Molecular Weight342.78 g/mol
Exact Mass342.08
IUPAC Name6-chloro-2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3H-quinazolin-4-one
SMILESCOc1cc(/C=C/c2nc3ccc(Cl)cc3c(=O)[nH]2)cc(OC)c1
InChIInChI=1S/C18H15ClN2O3/c1-23-13-7-11(8-14(10-13)24-2)3-6-17-20-16-5-4-12(19)9-15(16)18(22)21-17/h3-10H,1-2H3,(H,20,21,22)/b6-3+
InChIKeyLFHWRDOVAGRTIH-ZZXKWVIFSA-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 6-chloro-2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3H-quinazolin-4-one?
The IUPAC name of 6-chloro-2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3H-quinazolin-4-one (CID 137197704) is 6-chloro-2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3H-quinazolin-4-one.
What is the SMILES notation for 6-chloro-2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3H-quinazolin-4-one?
The canonical SMILES for 6-chloro-2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3H-quinazolin-4-one is COc1cc(/C=C/c2nc3ccc(Cl)cc3c(=O)[nH]2)cc(OC)c1.
What is the InChIKey of 6-chloro-2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3H-quinazolin-4-one?
The InChIKey is LFHWRDOVAGRTIH-ZZXKWVIFSA-N. The full InChI is InChI=1S/C18H15ClN2O3/c1-23-13-7-11(8-14(10-13)24-2)3-6-17-20-16-5-4-12(19)9-15(16)18(22)21-17/h3-10H,1-2H3,(H,20,21,22)/b6-3+.
What are the key properties of 6-chloro-2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3H-quinazolin-4-one?
6-chloro-2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-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 6-chloro-2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3H-quinazolin-4-one is sourced from PubChem (CID 137197704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).