3-(4-bromophenyl)-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-en-1-imine

C23H17BrN2O — CID 4038223

IUPAC3-(4-bromophenyl)-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-en-1-imine
SMILESCc1ccc2oc(-c3ccc(/N=C/C=Cc4ccc(Br)cc4)cc3)nc2c1
InChIInChI=1S/C23H17BrN2O/c1-16-4-13-22-21(15-16)26-23(27-22)18-7-11-20(12-8-18)25-14-2-3-17-5-9-19(24)10-6-17/h2-15H,1H3/b3-2?,25-14+
InChIKeyQSVYZZMYHFYBAX-WIFMSDRLSA-N
MW417.31 g/mol
LogP6.98
Rot. Bonds4

About 3-(4-bromophenyl)-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-en-1-imine

3-(4-bromophenyl)-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-en-1-imine (PubChem CID 4038223) has the molecular formula C23H17BrN2O and a molecular weight of 417.31 g/mol. Its IUPAC name is 3-(4-bromophenyl)-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-en-1-imine.

Molecular Properties

Compound Name3-(4-bromophenyl)-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-en-1-imine
PubChem CID4038223
Molecular FormulaC23H17BrN2O
Molecular Weight417.31 g/mol
Exact Mass416.05
IUPAC Name3-(4-bromophenyl)-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-en-1-imine
SMILESCc1ccc2oc(-c3ccc(/N=C/C=Cc4ccc(Br)cc4)cc3)nc2c1
InChIInChI=1S/C23H17BrN2O/c1-16-4-13-22-21(15-16)26-23(27-22)18-7-11-20(12-8-18)25-14-2-3-17-5-9-19(24)10-6-17/h2-15H,1H3/b3-2?,25-14+
InChIKeyQSVYZZMYHFYBAX-WIFMSDRLSA-N
XLogP6.98
TPSA38.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.31
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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
N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(4-bromophenyl)prop-2-en-1-imine
CID 2833245
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
2-[[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-methylphenol
CID 3503119
5-methyl-2-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 11588133
N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-(4-nitrophenyl)prop-2-en-1-imine
CID 2833290
4-bromo-2-iodo-6-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 5218067
3-(3-bromophenyl)-N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine
CID 3106128
1-(13-bromo-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine
CID 151499881
N-methyl-4-[(E)-2-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]ethenyl]aniline
CID 25211761
4-bromo-2-methoxy-6-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 1121865

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-en-1-imine?
The IUPAC name of 3-(4-bromophenyl)-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-en-1-imine (CID 4038223) is 3-(4-bromophenyl)-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-en-1-imine.
What is the SMILES notation for 3-(4-bromophenyl)-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-en-1-imine?
The canonical SMILES for 3-(4-bromophenyl)-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-en-1-imine is Cc1ccc2oc(-c3ccc(/N=C/C=Cc4ccc(Br)cc4)cc3)nc2c1.
What is the InChIKey of 3-(4-bromophenyl)-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-en-1-imine?
The InChIKey is QSVYZZMYHFYBAX-WIFMSDRLSA-N. The full InChI is InChI=1S/C23H17BrN2O/c1-16-4-13-22-21(15-16)26-23(27-22)18-7-11-20(12-8-18)25-14-2-3-17-5-9-19(24)10-6-17/h2-15H,1H3/b3-2?,25-14+.
What are the key properties of 3-(4-bromophenyl)-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-en-1-imine?
3-(4-bromophenyl)-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-en-1-imine has a molecular weight of 417.31 g/mol, XLogP of 6.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-en-1-imine is sourced from PubChem (CID 4038223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).