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

C23H17N3O3 — CID 2870120

IUPAC3-(4-methylphenyl)-2-[2-(2-nitrophenyl)ethenyl]quinazolin-4-one
SMILESCc1ccc(-n2c(C=Cc3ccccc3[N+](=O)[O-])nc3ccccc3c2=O)cc1
InChIInChI=1S/C23H17N3O3/c1-16-10-13-18(14-11-16)25-22(24-20-8-4-3-7-19(20)23(25)27)15-12-17-6-2-5-9-21(17)26(28)29/h2-15H,1H3
InChIKeySUQVQLLDPPBEHV-UHFFFAOYSA-N
MW383.41 g/mol
LogP4.77
Rot. Bonds4

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

3-(4-methylphenyl)-2-[2-(2-nitrophenyl)ethenyl]quinazolin-4-one (PubChem CID 2870120) has the molecular formula C23H17N3O3 and a molecular weight of 383.41 g/mol. Its IUPAC name is 3-(4-methylphenyl)-2-[2-(2-nitrophenyl)ethenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(4-methylphenyl)-2-[2-(2-nitrophenyl)ethenyl]quinazolin-4-one
PubChem CID2870120
Molecular FormulaC23H17N3O3
Molecular Weight383.41 g/mol
Exact Mass383.13
IUPAC Name3-(4-methylphenyl)-2-[2-(2-nitrophenyl)ethenyl]quinazolin-4-one
SMILESCc1ccc(-n2c(C=Cc3ccccc3[N+](=O)[O-])nc3ccccc3c2=O)cc1
InChIInChI=1S/C23H17N3O3/c1-16-10-13-18(14-11-16)25-22(24-20-8-4-3-7-19(20)23(25)27)15-12-17-6-2-5-9-21(17)26(28)29/h2-15H,1H3
InChIKeySUQVQLLDPPBEHV-UHFFFAOYSA-N
XLogP4.77
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-methylphenyl)-2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]quinazolin-4-one
CID 45105504
3-(2-methoxyphenyl)-2-[2-(2-nitrophenyl)ethenyl]quinazolin-4-one
CID 2880252
3-(2-methoxyphenyl)-2-[(Z)-2-(2-nitrophenyl)ethenyl]quinazolin-4-one
CID 5345957
2-[(E)-2-naphthalen-1-ylethenyl]-3-(4-nitrophenyl)quinazolin-4-one
CID 5366941
3-(4-hydroxyphenyl)-2-[(Z)-2-(2-hydroxyphenyl)ethenyl]quinazolin-4-one
CID 135984240
3-(4-methylphenyl)-2-(2-thiophen-2-ylethenyl)quinazolin-4-one
CID 15999428
3-(4-bromophenyl)-2-[2-(2-methylphenyl)ethenyl]quinazolin-4-one
CID 3700273
2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-(4-methylphenyl)quinazolin-4-one
CID 5379493
3-(4-chloro-2-nitrophenyl)-2-[2-(4-methylphenyl)ethenyl]quinazolin-4-one
CID 2958531
2-[2-(3,4-dihydroxyphenyl)ethenyl]-3-(4-methylphenyl)quinazolin-4-one
CID 2880218
2-[2-(4-bromophenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one
CID 2829077
3-(3-methylphenyl)-2-[2-(4-methylphenyl)ethenyl]quinazolin-4-one
CID 2928566

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-2-[2-(2-nitrophenyl)ethenyl]quinazolin-4-one?
The IUPAC name of 3-(4-methylphenyl)-2-[2-(2-nitrophenyl)ethenyl]quinazolin-4-one (CID 2870120) is 3-(4-methylphenyl)-2-[2-(2-nitrophenyl)ethenyl]quinazolin-4-one.
What is the SMILES notation for 3-(4-methylphenyl)-2-[2-(2-nitrophenyl)ethenyl]quinazolin-4-one?
The canonical SMILES for 3-(4-methylphenyl)-2-[2-(2-nitrophenyl)ethenyl]quinazolin-4-one is Cc1ccc(-n2c(C=Cc3ccccc3[N+](=O)[O-])nc3ccccc3c2=O)cc1.
What is the InChIKey of 3-(4-methylphenyl)-2-[2-(2-nitrophenyl)ethenyl]quinazolin-4-one?
The InChIKey is SUQVQLLDPPBEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O3/c1-16-10-13-18(14-11-16)25-22(24-20-8-4-3-7-19(20)23(25)27)15-12-17-6-2-5-9-21(17)26(28)29/h2-15H,1H3.
What are the key properties of 3-(4-methylphenyl)-2-[2-(2-nitrophenyl)ethenyl]quinazolin-4-one?
3-(4-methylphenyl)-2-[2-(2-nitrophenyl)ethenyl]quinazolin-4-one has a molecular weight of 383.41 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-2-[2-(2-nitrophenyl)ethenyl]quinazolin-4-one is sourced from PubChem (CID 2870120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).