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

C23H18N2O4 — CID 135439016

IUPAC2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-(3-methoxyphenyl)quinazolin-4-one
SMILESCOc1cccc(-n2c(/C=C/c3ccc(O)c(O)c3)nc3ccccc3c2=O)c1
InChIInChI=1S/C23H18N2O4/c1-29-17-6-4-5-16(14-17)25-22(12-10-15-9-11-20(26)21(27)13-15)24-19-8-3-2-7-18(19)23(25)28/h2-14,26-27H,1H3/b12-10+
InChIKeyQEJLVHXLTGBOGR-ZRDIBKRKSA-N
MW386.41 g/mol
LogP3.98
Rot. Bonds4

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

2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-(3-methoxyphenyl)quinazolin-4-one (PubChem CID 135439016) has the molecular formula C23H18N2O4 and a molecular weight of 386.41 g/mol. Its IUPAC name is 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-(3-methoxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-(3-methoxyphenyl)quinazolin-4-one
PubChem CID135439016
Molecular FormulaC23H18N2O4
Molecular Weight386.41 g/mol
Exact Mass386.13
IUPAC Name2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-(3-methoxyphenyl)quinazolin-4-one
SMILESCOc1cccc(-n2c(/C=C/c3ccc(O)c(O)c3)nc3ccccc3c2=O)c1
InChIInChI=1S/C23H18N2O4/c1-29-17-6-4-5-16(14-17)25-22(12-10-15-9-11-20(26)21(27)13-15)24-19-8-3-2-7-18(19)23(25)28/h2-14,26-27H,1H3/b12-10+
InChIKeyQEJLVHXLTGBOGR-ZRDIBKRKSA-N
XLogP3.98
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-(3-hydroxy-4-methoxyphenyl)-3H-quinazolin-4-one
CID 136044076
2-(3-ethoxy-4-hydroxyphenyl)-3H-quinazolin-4-one
CID 136044078
2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3-(4-methoxyphenyl)quinazolin-4(3H)-one
CID 135464616
2-[(E)-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]-3H-quinazolin-4-one
CID 135557878
3-(3-Hydroxyphenyl)-2-phenylquinazolin-4-one
CID 708940
3-(3-methoxyphenyl)-2-[2-(3-methylphenyl)vinyl]-4(3H)-quinazolinone
CID 5912549
Quinazolin-4(3H)-one, 2-[2-(2-hydroxyphenyl)ethenyl]-3-(3-methoxyphenyl)-
CID 135419118
3-(3-hydroxyphenyl)-2-(4-methylphenyl)-4(3H)-quinazolinone
CID 717898
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(3-hydroxyphenyl)quinazolin-4-one
CID 5346559
2-[(E)-2-(2-fluorophenyl)ethenyl]-3-(3-hydroxyphenyl)quinazolin-4-one
CID 5729328
2-(4-Hydroxy-3-methoxyphenyl)quinazolin-4 (3h)-one
CID 136632047
2-Benzyl-3-(3-hydroxyphenyl)quinazolin-4-one
CID 714813

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-(3-methoxyphenyl)quinazolin-4-one?
The IUPAC name of 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-(3-methoxyphenyl)quinazolin-4-one (CID 135439016) is 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-(3-methoxyphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-(3-methoxyphenyl)quinazolin-4-one?
The canonical SMILES for 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-(3-methoxyphenyl)quinazolin-4-one is COc1cccc(-n2c(/C=C/c3ccc(O)c(O)c3)nc3ccccc3c2=O)c1.
What is the InChIKey of 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-(3-methoxyphenyl)quinazolin-4-one?
The InChIKey is QEJLVHXLTGBOGR-ZRDIBKRKSA-N. The full InChI is InChI=1S/C23H18N2O4/c1-29-17-6-4-5-16(14-17)25-22(12-10-15-9-11-20(26)21(27)13-15)24-19-8-3-2-7-18(19)23(25)28/h2-14,26-27H,1H3/b12-10+.
What are the key properties of 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-(3-methoxyphenyl)quinazolin-4-one?
2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-(3-methoxyphenyl)quinazolin-4-one has a molecular weight of 386.41 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-(3-methoxyphenyl)quinazolin-4-one is sourced from PubChem (CID 135439016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).