N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-(4-nitrophenyl)prop-2-en-1-imine

C24H19N3O3 — CID 2833290

IUPACN-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-(4-nitrophenyl)prop-2-en-1-imine
SMILESCc1cc2nc(-c3ccc(/N=C/C=Cc4ccc([N+](=O)[O-])cc4)cc3)oc2cc1C
InChIInChI=1S/C24H19N3O3/c1-16-14-22-23(15-17(16)2)30-24(26-22)19-7-9-20(10-8-19)25-13-3-4-18-5-11-21(12-6-18)27(28)29/h3-15H,1-2H3/b4-3?,25-13+
InChIKeyOFZPYPUJFCNQMO-UJEWIGKLSA-N
MW397.43 g/mol
LogP6.44
Rot. Bonds5

About N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-(4-nitrophenyl)prop-2-en-1-imine

N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-(4-nitrophenyl)prop-2-en-1-imine (PubChem CID 2833290) has the molecular formula C24H19N3O3 and a molecular weight of 397.43 g/mol. Its IUPAC name is N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-(4-nitrophenyl)prop-2-en-1-imine.

Molecular Properties

Compound NameN-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-(4-nitrophenyl)prop-2-en-1-imine
PubChem CID2833290
Molecular FormulaC24H19N3O3
Molecular Weight397.43 g/mol
Exact Mass397.14
IUPAC NameN-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-(4-nitrophenyl)prop-2-en-1-imine
SMILESCc1cc2nc(-c3ccc(/N=C/C=Cc4ccc([N+](=O)[O-])cc4)cc3)oc2cc1C
InChIInChI=1S/C24H19N3O3/c1-16-14-22-23(15-17(16)2)30-24(26-22)19-7-9-20(10-8-19)25-13-3-4-18-5-11-21(12-6-18)27(28)29/h3-15H,1-2H3/b4-3?,25-13+
InChIKeyOFZPYPUJFCNQMO-UJEWIGKLSA-N
XLogP6.44
TPSA81.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.43
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-(4-nitrophenyl)prop-2-en-1-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-dimethyl-4-[5-[3-(3-nitrophenyl)prop-2-enylideneamino]-1,3-benzoxazol-2-yl]aniline
CID 4551622
3-(4-bromophenyl)-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-en-1-imine
CID 4038223
N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(4-nitrophenyl)methanimine
CID 155545055
3-(4-chlorophenyl)-N-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine
CID 4320438
N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-1-(4-nitrophenyl)methanimine
CID 1040043
N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-3-(2-nitrophenyl)prop-2-en-1-imine
CID 3096684
3-(4-bromo-3-nitrophenyl)-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine
CID 4209525
2-(4-nitrophenyl)-1,3-benzoxazol-5-amine
CID 14901574
1-(4-chloro-3-nitrophenyl)-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]methanimine
CID 3543445
2-chloro-N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-4-nitrobenzamide
CID 2281911
(E)-3-(4-chlorophenyl)-N-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine
CID 2246476
2-(4-methoxyphenyl)-6-nitro-1,3-benzoxazole
CID 887499

Frequently Asked Questions

What is the IUPAC name of N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-(4-nitrophenyl)prop-2-en-1-imine?
The IUPAC name of N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-(4-nitrophenyl)prop-2-en-1-imine (CID 2833290) is N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-(4-nitrophenyl)prop-2-en-1-imine.
What is the SMILES notation for N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-(4-nitrophenyl)prop-2-en-1-imine?
The canonical SMILES for N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-(4-nitrophenyl)prop-2-en-1-imine is Cc1cc2nc(-c3ccc(/N=C/C=Cc4ccc([N+](=O)[O-])cc4)cc3)oc2cc1C.
What is the InChIKey of N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-(4-nitrophenyl)prop-2-en-1-imine?
The InChIKey is OFZPYPUJFCNQMO-UJEWIGKLSA-N. The full InChI is InChI=1S/C24H19N3O3/c1-16-14-22-23(15-17(16)2)30-24(26-22)19-7-9-20(10-8-19)25-13-3-4-18-5-11-21(12-6-18)27(28)29/h3-15H,1-2H3/b4-3?,25-13+.
What are the key properties of N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-(4-nitrophenyl)prop-2-en-1-imine?
N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-(4-nitrophenyl)prop-2-en-1-imine has a molecular weight of 397.43 g/mol, XLogP of 6.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-(4-nitrophenyl)prop-2-en-1-imine is sourced from PubChem (CID 2833290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).