(2Z)-3-benzyl-2-[(E)-3-(3-benzyl-2H-1,3-benzoxazol-2-yl)prop-2-enylidene]-1,3-benzoxazole;hydrobromide

C31H27BrN2O2 — CID 170844486

IUPAC(2Z)-3-benzyl-2-[(E)-3-(3-benzyl-2H-1,3-benzoxazol-2-yl)prop-2-enylidene]-1,3-benzoxazole;hydrobromide
SMILESBr.C(/C=C/C1Oc2ccccc2N1Cc1ccccc1)=C1/Oc2ccccc2N1Cc1ccccc1
InChIInChI=1S/C31H26N2O2.BrH/c1-3-12-24(13-4-1)22-32-26-16-7-9-18-28(26)34-30(32)20-11-21-31-33(23-25-14-5-2-6-15-25)27-17-8-10-19-29(27)35-31;/h1-21,30H,22-23H2;1H/b20-11+,31-21-;
InChIKeyXAMCNLHMEFSIGB-SVYHMUKSSA-N
MW539.47 g/mol
LogP7.49
Rot. Bonds6

About (2Z)-3-benzyl-2-[(E)-3-(3-benzyl-2H-1,3-benzoxazol-2-yl)prop-2-enylidene]-1,3-benzoxazole;hydrobromide

(2Z)-3-benzyl-2-[(E)-3-(3-benzyl-2H-1,3-benzoxazol-2-yl)prop-2-enylidene]-1,3-benzoxazole;hydrobromide (PubChem CID 170844486) has the molecular formula C31H27BrN2O2 and a molecular weight of 539.47 g/mol. Its IUPAC name is (2Z)-3-benzyl-2-[(E)-3-(3-benzyl-2H-1,3-benzoxazol-2-yl)prop-2-enylidene]-1,3-benzoxazole;hydrobromide.

Molecular Properties

Compound Name(2Z)-3-benzyl-2-[(E)-3-(3-benzyl-2H-1,3-benzoxazol-2-yl)prop-2-enylidene]-1,3-benzoxazole;hydrobromide
PubChem CID170844486
Molecular FormulaC31H27BrN2O2
Molecular Weight539.47 g/mol
Exact Mass538.13
IUPAC Name(2Z)-3-benzyl-2-[(E)-3-(3-benzyl-2H-1,3-benzoxazol-2-yl)prop-2-enylidene]-1,3-benzoxazole;hydrobromide
SMILESBr.C(/C=C/C1Oc2ccccc2N1Cc1ccccc1)=C1/Oc2ccccc2N1Cc1ccccc1
InChIInChI=1S/C31H26N2O2.BrH/c1-3-12-24(13-4-1)22-32-26-16-7-9-18-28(26)34-30(32)20-11-21-31-33(23-25-14-5-2-6-15-25)27-17-8-10-19-29(27)35-31;/h1-21,30H,22-23H2;1H/b20-11+,31-21-;
InChIKeyXAMCNLHMEFSIGB-SVYHMUKSSA-N
XLogP7.49
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.47
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze (2Z)-3-benzyl-2-[(E)-3-(3-benzyl-2H-1,3-benzoxazol-2-yl)prop-2-enylidene]-1,3-benzoxazole;hydrobromide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-benzyl-2-[(E)-3-(3-benzyl-2H-1,3-benzoxazol-2-yl)prop-2-enylidene]-1,3-benzoxazole;hydrobromide?
The IUPAC name of (2Z)-3-benzyl-2-[(E)-3-(3-benzyl-2H-1,3-benzoxazol-2-yl)prop-2-enylidene]-1,3-benzoxazole;hydrobromide (CID 170844486) is (2Z)-3-benzyl-2-[(E)-3-(3-benzyl-2H-1,3-benzoxazol-2-yl)prop-2-enylidene]-1,3-benzoxazole;hydrobromide.
What is the SMILES notation for (2Z)-3-benzyl-2-[(E)-3-(3-benzyl-2H-1,3-benzoxazol-2-yl)prop-2-enylidene]-1,3-benzoxazole;hydrobromide?
The canonical SMILES for (2Z)-3-benzyl-2-[(E)-3-(3-benzyl-2H-1,3-benzoxazol-2-yl)prop-2-enylidene]-1,3-benzoxazole;hydrobromide is Br.C(/C=C/C1Oc2ccccc2N1Cc1ccccc1)=C1/Oc2ccccc2N1Cc1ccccc1.
What is the InChIKey of (2Z)-3-benzyl-2-[(E)-3-(3-benzyl-2H-1,3-benzoxazol-2-yl)prop-2-enylidene]-1,3-benzoxazole;hydrobromide?
The InChIKey is XAMCNLHMEFSIGB-SVYHMUKSSA-N. The full InChI is InChI=1S/C31H26N2O2.BrH/c1-3-12-24(13-4-1)22-32-26-16-7-9-18-28(26)34-30(32)20-11-21-31-33(23-25-14-5-2-6-15-25)27-17-8-10-19-29(27)35-31;/h1-21,30H,22-23H2;1H/b20-11+,31-21-;.
What are the key properties of (2Z)-3-benzyl-2-[(E)-3-(3-benzyl-2H-1,3-benzoxazol-2-yl)prop-2-enylidene]-1,3-benzoxazole;hydrobromide?
(2Z)-3-benzyl-2-[(E)-3-(3-benzyl-2H-1,3-benzoxazol-2-yl)prop-2-enylidene]-1,3-benzoxazole;hydrobromide has a molecular weight of 539.47 g/mol, XLogP of 7.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-benzyl-2-[(E)-3-(3-benzyl-2H-1,3-benzoxazol-2-yl)prop-2-enylidene]-1,3-benzoxazole;hydrobromide is sourced from PubChem (CID 170844486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).