2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-ethylquinazolin-4-one

C18H16N2O3 — CID 135544846

IUPAC2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-ethylquinazolin-4-one
SMILESCCn1c(/C=C/c2ccc(O)c(O)c2)nc2ccccc2c1=O
InChIInChI=1S/C18H16N2O3/c1-2-20-17(10-8-12-7-9-15(21)16(22)11-12)19-14-6-4-3-5-13(14)18(20)23/h3-11,21-22H,2H2,1H3/b10-8+
InChIKeyBYMVWAQXDKUGPP-CSKARUKUSA-N
MW308.34 g/mol
LogP3.00
Rot. Bonds3

About 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-ethylquinazolin-4-one

2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-ethylquinazolin-4-one (PubChem CID 135544846) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-ethylquinazolin-4-one.

Molecular Properties

Compound Name2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-ethylquinazolin-4-one
PubChem CID135544846
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-ethylquinazolin-4-one
SMILESCCn1c(/C=C/c2ccc(O)c(O)c2)nc2ccccc2c1=O
InChIInChI=1S/C18H16N2O3/c1-2-20-17(10-8-12-7-9-15(21)16(22)11-12)19-14-6-4-3-5-13(14)18(20)23/h3-11,21-22H,2H2,1H3/b10-8+
InChIKeyBYMVWAQXDKUGPP-CSKARUKUSA-N
XLogP3.00
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-2-[(Z)-2-(3-methylphenyl)ethenyl]quinazolin-4-one
CID 7334704
2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-(2-methylphenyl)quinazolin-4-one
CID 135549536
2-[2-(3,4-dihydroxyphenyl)ethenyl]-3-(4-methylphenyl)quinazolin-4-one
CID 2880218
3-ethyl-2-[2-(3-nitrophenyl)ethenyl]quinazolin-4-one
CID 629407
3-ethyl-2-[(E)-2-(furan-2-yl)ethenyl]quinazolin-4-one
CID 5377736
3-(2-hydroxyethyl)-2-(2-phenylethenyl)quinazolin-4-one
CID 71374590
3-ethyl-2-[2-(2-methyl-1H-indol-3-yl)ethenyl]quinazolin-4-one
CID 3125241
2-[2-(3,4-dihydroxyphenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one
CID 3628212
2-[(Z)-2-(1,2-dimethylindol-3-yl)ethenyl]-3-ethylquinazolin-4-one
CID 92912504
2-[2-(3-hydroxyphenyl)ethenyl]-3-phenylquinazolin-4-one
CID 67228667
2-(2-phenylethenyl)-3-(2-phenylethyl)quinazolin-4-one
CID 2940266
2-[2-(1-benzylindol-3-yl)ethenyl]-3-ethylquinazolin-4-one
CID 2870092

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-ethylquinazolin-4-one?
The IUPAC name of 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-ethylquinazolin-4-one (CID 135544846) is 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-ethylquinazolin-4-one.
What is the SMILES notation for 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-ethylquinazolin-4-one?
The canonical SMILES for 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-ethylquinazolin-4-one is CCn1c(/C=C/c2ccc(O)c(O)c2)nc2ccccc2c1=O.
What is the InChIKey of 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-ethylquinazolin-4-one?
The InChIKey is BYMVWAQXDKUGPP-CSKARUKUSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-2-20-17(10-8-12-7-9-15(21)16(22)11-12)19-14-6-4-3-5-13(14)18(20)23/h3-11,21-22H,2H2,1H3/b10-8+.
What are the key properties of 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-ethylquinazolin-4-one?
2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-ethylquinazolin-4-one has a molecular weight of 308.34 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-ethylquinazolin-4-one is sourced from PubChem (CID 135544846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).