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

C22H15BrN2O — CID 2833245

IUPACN-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(4-bromophenyl)prop-2-en-1-imine
SMILESBrc1ccc(C=C/C=N/c2cccc(-c3nc4ccccc4o3)c2)cc1
InChIInChI=1S/C22H15BrN2O/c23-18-12-10-16(11-13-18)5-4-14-24-19-7-3-6-17(15-19)22-25-20-8-1-2-9-21(20)26-22/h1-15H/b5-4?,24-14+
InChIKeyFTJNKMIPBWPXJL-OYTVUBHPSA-N
MW403.28 g/mol
LogP6.67
Rot. Bonds4

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

N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(4-bromophenyl)prop-2-en-1-imine (PubChem CID 2833245) has the molecular formula C22H15BrN2O and a molecular weight of 403.28 g/mol. Its IUPAC name is N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(4-bromophenyl)prop-2-en-1-imine.

Molecular Properties

Compound NameN-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(4-bromophenyl)prop-2-en-1-imine
PubChem CID2833245
Molecular FormulaC22H15BrN2O
Molecular Weight403.28 g/mol
Exact Mass402.04
IUPAC NameN-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(4-bromophenyl)prop-2-en-1-imine
SMILESBrc1ccc(C=C/C=N/c2cccc(-c3nc4ccccc4o3)c2)cc1
InChIInChI=1S/C22H15BrN2O/c23-18-12-10-16(11-13-18)5-4-14-24-19-7-3-6-17(15-19)22-25-20-8-1-2-9-21(20)26-22/h1-15H/b5-4?,24-14+
InChIKeyFTJNKMIPBWPXJL-OYTVUBHPSA-N
XLogP6.67
TPSA38.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.28
LogP ≤ 56.67
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

N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(3-bromophenyl)prop-2-en-1-imine
CID 2844858
3-(3-bromophenyl)-N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine
CID 3106128
3-(4-bromophenyl)-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-en-1-imine
CID 4038223
(E)-3-(4-bromophenyl)-N-phenylprop-2-en-1-imine
CID 135076458
2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 762888
3-(4-chlorophenyl)-N-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine
CID 4320438
2-[4-(4-phenylbuta-1,3-dienyl)phenyl]-1,3-benzoxazole
CID 154207991
2-[[3-(1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-bromo-4-methylphenol
CID 4169010
N-[3-(1,3-benzoxazol-2-yl)phenyl]-1-(5-methylthiophen-2-yl)methanimine
CID 1227593
N-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-3-(2,4-dichlorophenyl)prop-2-en-1-imine
CID 2833260
2-[(E)-2-(4-bromophenyl)ethenyl]-1,3-benzoxazole
CID 6215281
3-(4-bromo-3-nitrophenyl)-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine
CID 4209525

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(4-bromophenyl)prop-2-en-1-imine?
The IUPAC name of N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(4-bromophenyl)prop-2-en-1-imine (CID 2833245) is N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(4-bromophenyl)prop-2-en-1-imine.
What is the SMILES notation for N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(4-bromophenyl)prop-2-en-1-imine?
The canonical SMILES for N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(4-bromophenyl)prop-2-en-1-imine is Brc1ccc(C=C/C=N/c2cccc(-c3nc4ccccc4o3)c2)cc1.
What is the InChIKey of N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(4-bromophenyl)prop-2-en-1-imine?
The InChIKey is FTJNKMIPBWPXJL-OYTVUBHPSA-N. The full InChI is InChI=1S/C22H15BrN2O/c23-18-12-10-16(11-13-18)5-4-14-24-19-7-3-6-17(15-19)22-25-20-8-1-2-9-21(20)26-22/h1-15H/b5-4?,24-14+.
What are the key properties of N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(4-bromophenyl)prop-2-en-1-imine?
N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(4-bromophenyl)prop-2-en-1-imine has a molecular weight of 403.28 g/mol, XLogP of 6.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(4-bromophenyl)prop-2-en-1-imine is sourced from PubChem (CID 2833245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).