4-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-2-(5-methyl-1,3-benzoxazol-2-yl)phenol

C23H17BrN2O2 — CID 171978597

IUPAC4-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-2-(5-methyl-1,3-benzoxazol-2-yl)phenol
SMILESCc1ccc2oc(-c3cc(/N=C/C(Br)=C/c4ccccc4)ccc3O)nc2c1
InChIInChI=1S/C23H17BrN2O2/c1-15-7-10-22-20(11-15)26-23(28-22)19-13-18(8-9-21(19)27)25-14-17(24)12-16-5-3-2-4-6-16/h2-14,27H,1H3/b17-12-,25-14+
InChIKeyQJQWWEXIWXPQMC-VXGBNARHSA-N
MW433.31 g/mol
LogP6.65
Rot. Bonds4

About 4-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-2-(5-methyl-1,3-benzoxazol-2-yl)phenol

4-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-2-(5-methyl-1,3-benzoxazol-2-yl)phenol (PubChem CID 171978597) has the molecular formula C23H17BrN2O2 and a molecular weight of 433.31 g/mol. Its IUPAC name is 4-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-2-(5-methyl-1,3-benzoxazol-2-yl)phenol.

Molecular Properties

Compound Name4-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-2-(5-methyl-1,3-benzoxazol-2-yl)phenol
PubChem CID171978597
Molecular FormulaC23H17BrN2O2
Molecular Weight433.31 g/mol
Exact Mass432.05
IUPAC Name4-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-2-(5-methyl-1,3-benzoxazol-2-yl)phenol
SMILESCc1ccc2oc(-c3cc(/N=C/C(Br)=C/c4ccccc4)ccc3O)nc2c1
InChIInChI=1S/C23H17BrN2O2/c1-15-7-10-22-20(11-15)26-23(28-22)19-13-18(8-9-21(19)27)25-14-17(24)12-16-5-3-2-4-6-16/h2-14,27H,1H3/b17-12-,25-14+
InChIKeyQJQWWEXIWXPQMC-VXGBNARHSA-N
XLogP6.65
TPSA58.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.31
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-2-(5-methyl-1,3-benzoxazol-2-yl)phenol 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 4-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-2-(5-methyl-1,3-benzoxazol-2-yl)phenol?
The IUPAC name of 4-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-2-(5-methyl-1,3-benzoxazol-2-yl)phenol (CID 171978597) is 4-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-2-(5-methyl-1,3-benzoxazol-2-yl)phenol.
What is the SMILES notation for 4-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-2-(5-methyl-1,3-benzoxazol-2-yl)phenol?
The canonical SMILES for 4-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-2-(5-methyl-1,3-benzoxazol-2-yl)phenol is Cc1ccc2oc(-c3cc(/N=C/C(Br)=C/c4ccccc4)ccc3O)nc2c1.
What is the InChIKey of 4-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-2-(5-methyl-1,3-benzoxazol-2-yl)phenol?
The InChIKey is QJQWWEXIWXPQMC-VXGBNARHSA-N. The full InChI is InChI=1S/C23H17BrN2O2/c1-15-7-10-22-20(11-15)26-23(28-22)19-13-18(8-9-21(19)27)25-14-17(24)12-16-5-3-2-4-6-16/h2-14,27H,1H3/b17-12-,25-14+.
What are the key properties of 4-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-2-(5-methyl-1,3-benzoxazol-2-yl)phenol?
4-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-2-(5-methyl-1,3-benzoxazol-2-yl)phenol has a molecular weight of 433.31 g/mol, XLogP of 6.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-2-(5-methyl-1,3-benzoxazol-2-yl)phenol is sourced from PubChem (CID 171978597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).