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

C24H20N4O3 — CID 2876177

IUPAC2-[2-[4-(dimethylamino)phenyl]ethenyl]-3-(2-nitrophenyl)quinazolin-4-one
SMILESCN(C)c1ccc(C=Cc2nc3ccccc3c(=O)n2-c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C24H20N4O3/c1-26(2)18-14-11-17(12-15-18)13-16-23-25-20-8-4-3-7-19(20)24(29)27(23)21-9-5-6-10-22(21)28(30)31/h3-16H,1-2H3
InChIKeyIJOBWZNISQIVHB-UHFFFAOYSA-N
MW412.45 g/mol
LogP4.53
Rot. Bonds5

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

2-[2-[4-(dimethylamino)phenyl]ethenyl]-3-(2-nitrophenyl)quinazolin-4-one (PubChem CID 2876177) has the molecular formula C24H20N4O3 and a molecular weight of 412.45 g/mol. Its IUPAC name is 2-[2-[4-(dimethylamino)phenyl]ethenyl]-3-(2-nitrophenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-[4-(dimethylamino)phenyl]ethenyl]-3-(2-nitrophenyl)quinazolin-4-one
PubChem CID2876177
Molecular FormulaC24H20N4O3
Molecular Weight412.45 g/mol
Exact Mass412.15
IUPAC Name2-[2-[4-(dimethylamino)phenyl]ethenyl]-3-(2-nitrophenyl)quinazolin-4-one
SMILESCN(C)c1ccc(C=Cc2nc3ccccc3c(=O)n2-c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C24H20N4O3/c1-26(2)18-14-11-17(12-15-18)13-16-23-25-20-8-4-3-7-19(20)24(29)27(23)21-9-5-6-10-22(21)28(30)31/h3-16H,1-2H3
InChIKeyIJOBWZNISQIVHB-UHFFFAOYSA-N
XLogP4.53
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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

3-(2-chlorophenyl)-2-[2-[4-(dimethylamino)phenyl]ethenyl]quinazolin-4-one
CID 2902132
3-(4-chloro-2-nitrophenyl)-2-[2-(4-methylphenyl)ethenyl]quinazolin-4-one
CID 2958531
3-(2-fluorophenyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one
CID 15994969
3-(2,6-dichlorophenyl)-2-[(Z)-2-[4-(dimethylamino)phenyl]ethenyl]quinazolin-4-one
CID 11841509
3-(2-methoxyphenyl)-2-[(Z)-2-(2-nitrophenyl)ethenyl]quinazolin-4-one
CID 5345957
3-(2-methoxyphenyl)-2-[2-(2-nitrophenyl)ethenyl]quinazolin-4-one
CID 2880252
3-(4-methylphenyl)-2-[2-(2-nitrophenyl)ethenyl]quinazolin-4-one
CID 2870120
2-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-3-(2-nitrophenyl)quinazolin-4-one
CID 45105395
2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-iodo-3-(2-methoxyphenyl)quinazolin-4-one
CID 4551242
2-[(E)-2-(4-bromophenyl)ethenyl]-3-(2-hydroxyphenyl)quinazolin-4-one
CID 6306933
2-(2-methylpropyl)-3-(2-nitrophenyl)quinazolin-4-one
CID 23877553
2-[2-(4-bromophenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one
CID 2829077

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(dimethylamino)phenyl]ethenyl]-3-(2-nitrophenyl)quinazolin-4-one?
The IUPAC name of 2-[2-[4-(dimethylamino)phenyl]ethenyl]-3-(2-nitrophenyl)quinazolin-4-one (CID 2876177) is 2-[2-[4-(dimethylamino)phenyl]ethenyl]-3-(2-nitrophenyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-[4-(dimethylamino)phenyl]ethenyl]-3-(2-nitrophenyl)quinazolin-4-one?
The canonical SMILES for 2-[2-[4-(dimethylamino)phenyl]ethenyl]-3-(2-nitrophenyl)quinazolin-4-one is CN(C)c1ccc(C=Cc2nc3ccccc3c(=O)n2-c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-[2-[4-(dimethylamino)phenyl]ethenyl]-3-(2-nitrophenyl)quinazolin-4-one?
The InChIKey is IJOBWZNISQIVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O3/c1-26(2)18-14-11-17(12-15-18)13-16-23-25-20-8-4-3-7-19(20)24(29)27(23)21-9-5-6-10-22(21)28(30)31/h3-16H,1-2H3.
What are the key properties of 2-[2-[4-(dimethylamino)phenyl]ethenyl]-3-(2-nitrophenyl)quinazolin-4-one?
2-[2-[4-(dimethylamino)phenyl]ethenyl]-3-(2-nitrophenyl)quinazolin-4-one has a molecular weight of 412.45 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(dimethylamino)phenyl]ethenyl]-3-(2-nitrophenyl)quinazolin-4-one is sourced from PubChem (CID 2876177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).