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

C22H15N3O5 — CID 3628212

IUPAC2-[2-(3,4-dihydroxyphenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(C=Cc2ccc(O)c(O)c2)n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H15N3O5/c26-19-11-5-14(13-20(19)27)6-12-21-23-18-4-2-1-3-17(18)22(28)24(21)15-7-9-16(10-8-15)25(29)30/h1-13,26-27H
InChIKeyUZXASLBIBKIDPW-UHFFFAOYSA-N
MW401.38 g/mol
LogP3.88
Rot. Bonds4

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

2-[2-(3,4-dihydroxyphenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one (PubChem CID 3628212) has the molecular formula C22H15N3O5 and a molecular weight of 401.38 g/mol. Its IUPAC name is 2-[2-(3,4-dihydroxyphenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(3,4-dihydroxyphenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one
PubChem CID3628212
Molecular FormulaC22H15N3O5
Molecular Weight401.38 g/mol
Exact Mass401.10
IUPAC Name2-[2-(3,4-dihydroxyphenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(C=Cc2ccc(O)c(O)c2)n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H15N3O5/c26-19-11-5-14(13-20(19)27)6-12-21-23-18-4-2-1-3-17(18)22(28)24(21)15-7-9-16(10-8-15)25(29)30/h1-13,26-27H
InChIKeyUZXASLBIBKIDPW-UHFFFAOYSA-N
XLogP3.88
TPSA118.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-bromophenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one
CID 2829077
2-[2-(3,4-dihydroxyphenyl)ethenyl]-3-(4-methylphenyl)quinazolin-4-one
CID 2880218
2-[(E)-2-naphthalen-1-ylethenyl]-3-(4-nitrophenyl)quinazolin-4-one
CID 5366941
2-[(E)-2-(3-nitrophenyl)ethenyl]-3-pyridin-3-ylquinazolin-4-one
CID 6165799
3-(2-fluorophenyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one
CID 15994969
2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one
CID 135451284
2-[(E)-2-(4-fluorophenyl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one
CID 92522255
3-(4-nitrophenyl)-2-[(E)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]quinazolin-4-one
CID 177456358
2-[2-(3-hydroxyphenyl)ethenyl]-3-phenylquinazolin-4-one
CID 67228667
2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-(2-methylphenyl)quinazolin-4-one
CID 135549536
3-(4-ethoxyphenyl)-2-[(E)-2-(3-nitrophenyl)ethenyl]quinazolin-4-one
CID 7311918
6-iodo-2-[2-(3-nitrophenyl)ethenyl]-3-phenylquinazolin-4-one
CID 2888494

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydroxyphenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one?
The IUPAC name of 2-[2-(3,4-dihydroxyphenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one (CID 3628212) is 2-[2-(3,4-dihydroxyphenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-(3,4-dihydroxyphenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one?
The canonical SMILES for 2-[2-(3,4-dihydroxyphenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one is O=c1c2ccccc2nc(C=Cc2ccc(O)c(O)c2)n1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[2-(3,4-dihydroxyphenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one?
The InChIKey is UZXASLBIBKIDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O5/c26-19-11-5-14(13-20(19)27)6-12-21-23-18-4-2-1-3-17(18)22(28)24(21)15-7-9-16(10-8-15)25(29)30/h1-13,26-27H.
What are the key properties of 2-[2-(3,4-dihydroxyphenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one?
2-[2-(3,4-dihydroxyphenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one has a molecular weight of 401.38 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydroxyphenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one is sourced from PubChem (CID 3628212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).