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

C23H18N2O3 — CID 135549536

IUPAC2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-(2-methylphenyl)quinazolin-4-one
SMILESCc1ccccc1-n1c(/C=C/c2ccc(O)c(O)c2)nc2ccccc2c1=O
InChIInChI=1S/C23H18N2O3/c1-15-6-2-5-9-19(15)25-22(13-11-16-10-12-20(26)21(27)14-16)24-18-8-4-3-7-17(18)23(25)28/h2-14,26-27H,1H3/b13-11+
InChIKeyMMTLSQITBROQJZ-ACCUITESSA-N
MW370.41 g/mol
LogP4.28
Rot. Bonds3

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

2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-(2-methylphenyl)quinazolin-4-one (PubChem CID 135549536) has the molecular formula C23H18N2O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-(2-methylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-(2-methylphenyl)quinazolin-4-one
PubChem CID135549536
Molecular FormulaC23H18N2O3
Molecular Weight370.41 g/mol
Exact Mass370.13
IUPAC Name2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-(2-methylphenyl)quinazolin-4-one
SMILESCc1ccccc1-n1c(/C=C/c2ccc(O)c(O)c2)nc2ccccc2c1=O
InChIInChI=1S/C23H18N2O3/c1-15-6-2-5-9-19(15)25-22(13-11-16-10-12-20(26)21(27)14-16)24-18-8-4-3-7-17(18)23(25)28/h2-14,26-27H,1H3/b13-11+
InChIKeyMMTLSQITBROQJZ-ACCUITESSA-N
XLogP4.28
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 54.28
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

2-[2-(3,4-dihydroxyphenyl)ethenyl]-3-(4-methylphenyl)quinazolin-4-one
CID 2880218
2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3-(2-hydroxyphenyl)quinazolin-4-one
CID 3749691
3-(2,4-dimethylphenyl)-2-[2-(4-hydroxyphenyl)ethenyl]quinazolin-4-one
CID 3756781
2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-ethylquinazolin-4-one
CID 135544846
2-[(Z)-2-(1,2-dimethylindol-3-yl)ethenyl]-3-(2-methylphenyl)quinazolin-4-one
CID 92912509
2-[(E)-2-(4-bromophenyl)ethenyl]-3-(2-hydroxyphenyl)quinazolin-4-one
CID 6306933
2-[2-(3,4-dihydroxyphenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one
CID 3628212
3-(4-chloro-2-methylphenyl)-2-[(E)-2-phenylethenyl]quinazolin-4-one
CID 20966750
2-[(Z)-2-(1-methylindol-3-yl)ethenyl]-3-(2-methylphenyl)quinazolin-4-one
CID 92912507
2-[(E)-2-(3-fluorophenyl)ethenyl]-3-(4-iodo-2-methylphenyl)quinazolin-4-one
CID 86771450
2-[2-(2-ethoxy-3-hydroxy-4-pyridinyl)ethenyl]-3-(2-methylphenyl)quinazolin-4-one
CID 137092663
2-[2-(3-hydroxyphenyl)ethenyl]-3-phenylquinazolin-4-one
CID 67228667

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-(2-methylphenyl)quinazolin-4-one?
The IUPAC name of 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-(2-methylphenyl)quinazolin-4-one (CID 135549536) is 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-(2-methylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-(2-methylphenyl)quinazolin-4-one?
The canonical SMILES for 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-(2-methylphenyl)quinazolin-4-one is Cc1ccccc1-n1c(/C=C/c2ccc(O)c(O)c2)nc2ccccc2c1=O.
What is the InChIKey of 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-(2-methylphenyl)quinazolin-4-one?
The InChIKey is MMTLSQITBROQJZ-ACCUITESSA-N. The full InChI is InChI=1S/C23H18N2O3/c1-15-6-2-5-9-19(15)25-22(13-11-16-10-12-20(26)21(27)14-16)24-18-8-4-3-7-17(18)23(25)28/h2-14,26-27H,1H3/b13-11+.
What are the key properties of 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-(2-methylphenyl)quinazolin-4-one?
2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-(2-methylphenyl)quinazolin-4-one has a molecular weight of 370.41 g/mol, XLogP of 4.28, 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-(2-methylphenyl)quinazolin-4-one is sourced from PubChem (CID 135549536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).