(E)-3-(4-chlorophenyl)-N-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine

C23H17ClN2O — CID 2246476

IUPAC(E)-3-(4-chlorophenyl)-N-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine
SMILESCc1ccccc1-c1nc2cc(/N=C/C=C/c3ccc(Cl)cc3)ccc2o1
InChIInChI=1S/C23H17ClN2O/c1-16-5-2-3-7-20(16)23-26-21-15-19(12-13-22(21)27-23)25-14-4-6-17-8-10-18(24)11-9-17/h2-15H,1H3/b6-4+,25-14+
InChIKeyVMNWLCZLMJGIEY-ANHFWIFSSA-N
MW372.86 g/mol
LogP6.87
Rot. Bonds4

About (E)-3-(4-chlorophenyl)-N-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine

(E)-3-(4-chlorophenyl)-N-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine (PubChem CID 2246476) has the molecular formula C23H17ClN2O and a molecular weight of 372.86 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine
PubChem CID2246476
Molecular FormulaC23H17ClN2O
Molecular Weight372.86 g/mol
Exact Mass372.10
IUPAC Name(E)-3-(4-chlorophenyl)-N-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine
SMILESCc1ccccc1-c1nc2cc(/N=C/C=C/c3ccc(Cl)cc3)ccc2o1
InChIInChI=1S/C23H17ClN2O/c1-16-5-2-3-7-20(16)23-26-21-15-19(12-13-22(21)27-23)25-14-4-6-17-8-10-18(24)11-9-17/h2-15H,1H3/b6-4+,25-14+
InChIKeyVMNWLCZLMJGIEY-ANHFWIFSSA-N
XLogP6.87
TPSA38.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.86
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (E)-3-(4-chlorophenyl)-N-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine with MolForge

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Related Compounds

3-(4-chlorophenyl)-N-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine
CID 4320438
4-bromo-2-[[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 1125948
5-methyl-2-(2-methylphenyl)-1,3-benzoxazole
CID 839364
3-(4-bromophenyl)-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-en-1-imine
CID 4038223
3-(4-chlorophenyl)-N-[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-en-1-imine
CID 2848418
3-(3-bromophenyl)-N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine
CID 3106128
5-[3-(3-bromophenyl)prop-2-enylideneamino]-2-(5-methyl-1,3-benzoxazol-2-yl)phenol
CID 2844865
N-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-3-(2,4-dichlorophenyl)prop-2-en-1-imine
CID 2833260
3-(2,4-dichlorophenyl)-N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine
CID 2833275
1-(3,4-dichlorophenyl)-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]methanimine
CID 3978136
5-tert-butyl-2-(2-methylphenyl)-1,3-benzoxazole
CID 46085757
N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(4-bromophenyl)prop-2-en-1-imine
CID 2833245

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine (CID 2246476) is (E)-3-(4-chlorophenyl)-N-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine is Cc1ccccc1-c1nc2cc(/N=C/C=C/c3ccc(Cl)cc3)ccc2o1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine?
The InChIKey is VMNWLCZLMJGIEY-ANHFWIFSSA-N. The full InChI is InChI=1S/C23H17ClN2O/c1-16-5-2-3-7-20(16)23-26-21-15-19(12-13-22(21)27-23)25-14-4-6-17-8-10-18(24)11-9-17/h2-15H,1H3/b6-4+,25-14+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine?
(E)-3-(4-chlorophenyl)-N-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine has a molecular weight of 372.86 g/mol, XLogP of 6.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine is sourced from PubChem (CID 2246476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).