2-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-[[3-(trifluoromethyl)phenyl]diazenyl]phenol

C27H15Cl2F3N4O2 — CID 3098670

IUPAC2-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-[[3-(trifluoromethyl)phenyl]diazenyl]phenol
SMILESOc1ccc(/N=N/c2cccc(C(F)(F)F)c2)cc1/C=N/c1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1
InChIInChI=1S/C27H15Cl2F3N4O2/c28-21-7-4-15(11-22(21)29)26-34-23-13-18(6-9-25(23)38-26)33-14-16-10-20(5-8-24(16)37)36-35-19-3-1-2-17(12-19)27(30,31)32/h1-14,37H/b33-14+,36-35+
InChIKeyVGEBDMGNWPMPCT-HQEQJGOVSA-N
MW555.34 g/mol
LogP9.69
Rot. Bonds5

About 2-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-[[3-(trifluoromethyl)phenyl]diazenyl]phenol

2-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-[[3-(trifluoromethyl)phenyl]diazenyl]phenol (PubChem CID 3098670) has the molecular formula C27H15Cl2F3N4O2 and a molecular weight of 555.34 g/mol. Its IUPAC name is 2-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-[[3-(trifluoromethyl)phenyl]diazenyl]phenol.

Molecular Properties

Compound Name2-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-[[3-(trifluoromethyl)phenyl]diazenyl]phenol
PubChem CID3098670
Molecular FormulaC27H15Cl2F3N4O2
Molecular Weight555.34 g/mol
Exact Mass554.05
IUPAC Name2-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-[[3-(trifluoromethyl)phenyl]diazenyl]phenol
SMILESOc1ccc(/N=N/c2cccc(C(F)(F)F)c2)cc1/C=N/c1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1
InChIInChI=1S/C27H15Cl2F3N4O2/c28-21-7-4-15(11-22(21)29)26-34-23-13-18(6-9-25(23)38-26)33-14-16-10-20(5-8-24(16)37)36-35-19-3-1-2-17(12-19)27(30,31)32/h1-14,37H/b33-14+,36-35+
InChIKeyVGEBDMGNWPMPCT-HQEQJGOVSA-N
XLogP9.69
TPSA83.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.34
LogP ≤ 59.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[(4-chlorophenyl)diazenyl]-2-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 5146852
4-[(3-bromophenyl)diazenyl]-2-[[3-(trifluoromethyl)phenyl]iminomethyl]phenol
CID 3892840
4-chloro-2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 135810678
2-[[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-methylphenol
CID 3503119
4-chloro-2-[[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 3346882
2-[[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 683653
2-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 1101456
4-bromo-2-[[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 3546210
2-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxy-4-nitrophenol
CID 4174441
2,4-dibromo-6-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]iminomethyl]benzene-1,3-diol
CID 2265686
2,4-dichloro-6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)iminomethyl]phenol
CID 135721927
4-bromo-2-[[2-(4-chlorophenyl)-1,3-benzoxazol-6-yl]iminomethyl]phenol
CID 3502614

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-[[3-(trifluoromethyl)phenyl]diazenyl]phenol?
The IUPAC name of 2-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-[[3-(trifluoromethyl)phenyl]diazenyl]phenol (CID 3098670) is 2-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-[[3-(trifluoromethyl)phenyl]diazenyl]phenol.
What is the SMILES notation for 2-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-[[3-(trifluoromethyl)phenyl]diazenyl]phenol?
The canonical SMILES for 2-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-[[3-(trifluoromethyl)phenyl]diazenyl]phenol is Oc1ccc(/N=N/c2cccc(C(F)(F)F)c2)cc1/C=N/c1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1.
What is the InChIKey of 2-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-[[3-(trifluoromethyl)phenyl]diazenyl]phenol?
The InChIKey is VGEBDMGNWPMPCT-HQEQJGOVSA-N. The full InChI is InChI=1S/C27H15Cl2F3N4O2/c28-21-7-4-15(11-22(21)29)26-34-23-13-18(6-9-25(23)38-26)33-14-16-10-20(5-8-24(16)37)36-35-19-3-1-2-17(12-19)27(30,31)32/h1-14,37H/b33-14+,36-35+.
What are the key properties of 2-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-[[3-(trifluoromethyl)phenyl]diazenyl]phenol?
2-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-[[3-(trifluoromethyl)phenyl]diazenyl]phenol has a molecular weight of 555.34 g/mol, XLogP of 9.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-[[3-(trifluoromethyl)phenyl]diazenyl]phenol is sourced from PubChem (CID 3098670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).