2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-3H-quinazolin-4-one

C19H18N2O4 — CID 135616985

IUPAC2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-3H-quinazolin-4-one
SMILESCOc1cc(/C=C/c2nc3ccccc3c(=O)[nH]2)cc(OC)c1OC
InChIInChI=1S/C19H18N2O4/c1-23-15-10-12(11-16(24-2)18(15)25-3)8-9-17-20-14-7-5-4-6-13(14)19(22)21-17/h4-11H,1-3H3,(H,20,21,22)/b9-8+
InChIKeyQFTOAKZUGHWAQA-CMDGGOBGSA-N
MW338.36 g/mol
LogP3.12
Rot. Bonds5

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

2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-3H-quinazolin-4-one (PubChem CID 135616985) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is 2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-3H-quinazolin-4-one
PubChem CID135616985
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-3H-quinazolin-4-one
SMILESCOc1cc(/C=C/c2nc3ccccc3c(=O)[nH]2)cc(OC)c1OC
InChIInChI=1S/C19H18N2O4/c1-23-15-10-12(11-16(24-2)18(15)25-3)8-9-17-20-14-7-5-4-6-13(14)19(22)21-17/h4-11H,1-3H3,(H,20,21,22)/b9-8+
InChIKeyQFTOAKZUGHWAQA-CMDGGOBGSA-N
XLogP3.12
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-3H-quinazolin-4-one (CID 135616985) is 2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-3H-quinazolin-4-one is COc1cc(/C=C/c2nc3ccccc3c(=O)[nH]2)cc(OC)c1OC.
What is the InChIKey of 2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-3H-quinazolin-4-one?
The InChIKey is QFTOAKZUGHWAQA-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-23-15-10-12(11-16(24-2)18(15)25-3)8-9-17-20-14-7-5-4-6-13(14)19(22)21-17/h4-11H,1-3H3,(H,20,21,22)/b9-8+.
What are the key properties of 2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-3H-quinazolin-4-one?
2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-3H-quinazolin-4-one has a molecular weight of 338.36 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135616985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).