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'}

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Related Compounds

4-[(3,4-dichlorophenyl)methylideneamino]-2-(5-methyl-1,3-benzoxazol-2-yl)phenol
CID 4002391
2-bromo-6-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-methylphenol
CID 135556340
tetrakis(2-(5-methyl-1,3-benzoxazol-2-yl)phenol);zirconium
CID 173044170
5-[3-(3-bromophenyl)prop-2-enylideneamino]-2-(5-methyl-1,3-benzoxazol-2-yl)phenol
CID 2844865
N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1-phenylmethanimine
CID 555899
2-(5-amino-1,3-benzoxazol-2-yl)-5-(5-methyl-1,3-benzoxazol-2-yl)benzene-1,4-diol
CID 157482621
2-(5-methyl-1,3-benzoxazol-2-yl)-5-[(2-nitrophenyl)methylideneamino]phenol
CID 4094828
5-methyl-2-[2-(2-phenylethenyl)phenyl]-1,3-benzoxazole
CID 67188632
2-bromo-4-chloro-6-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-3,5-dimethylphenol
CID 171980803
4-[(4-chlorophenyl)methylideneamino]-2-(5-ethyl-1,3-benzoxazol-2-yl)phenol
CID 3972627
4-bromo-2-[[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 1125948
4-benzyl-2-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 5222993

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).