2-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]-3H-quinazolin-4-one

C20H18N2O5 — CID 141435514

IUPAC2-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]-3H-quinazolin-4-one
SMILESCOc1cc(C(=O)/C=C/c2nc3ccccc3c(=O)[nH]2)cc(OC)c1OC
InChIInChI=1S/C20H18N2O5/c1-25-16-10-12(11-17(26-2)19(16)27-3)15(23)8-9-18-21-14-7-5-4-6-13(14)20(24)22-18/h4-11H,1-3H3,(H,21,22,24)/b9-8+
InChIKeyBHVINGHDFCPFSJ-CMDGGOBGSA-N
MW366.37 g/mol
LogP2.85
Rot. Bonds6

About 2-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]-3H-quinazolin-4-one

2-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]-3H-quinazolin-4-one (PubChem CID 141435514) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is 2-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]-3H-quinazolin-4-one
PubChem CID141435514
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Name2-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]-3H-quinazolin-4-one
SMILESCOc1cc(C(=O)/C=C/c2nc3ccccc3c(=O)[nH]2)cc(OC)c1OC
InChIInChI=1S/C20H18N2O5/c1-25-16-10-12(11-17(26-2)19(16)27-3)15(23)8-9-18-21-14-7-5-4-6-13(14)20(24)22-18/h4-11H,1-3H3,(H,21,22,24)/b9-8+
InChIKeyBHVINGHDFCPFSJ-CMDGGOBGSA-N
XLogP2.85
TPSA90.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]-3H-quinazolin-4-one (CID 141435514) is 2-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]-3H-quinazolin-4-one is COc1cc(C(=O)/C=C/c2nc3ccccc3c(=O)[nH]2)cc(OC)c1OC.
What is the InChIKey of 2-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]-3H-quinazolin-4-one?
The InChIKey is BHVINGHDFCPFSJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H18N2O5/c1-25-16-10-12(11-17(26-2)19(16)27-3)15(23)8-9-18-21-14-7-5-4-6-13(14)20(24)22-18/h4-11H,1-3H3,(H,21,22,24)/b9-8+.
What are the key properties of 2-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]-3H-quinazolin-4-one?
2-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]-3H-quinazolin-4-one has a molecular weight of 366.37 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]-3H-quinazolin-4-one is sourced from PubChem (CID 141435514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).