4-chloro-2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol

C20H10Cl2F2N2O2 — CID 135810678

IUPAC4-chloro-2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
SMILESOc1ccc(Cl)cc1/C=N/c1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1
InChIInChI=1S/C20H10Cl2F2N2O2/c21-11-1-3-18(27)10(5-11)9-25-12-2-4-19-17(6-12)26-20(28-19)13-7-15(23)16(24)8-14(13)22/h1-9,27H/b25-9+
InChIKeyDNCFWMYGTOUUJJ-YCPBAFNGSA-N
MW419.21 g/mol
LogP6.54
Rot. Bonds3

About 4-chloro-2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol

4-chloro-2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol (PubChem CID 135810678) has the molecular formula C20H10Cl2F2N2O2 and a molecular weight of 419.21 g/mol. Its IUPAC name is 4-chloro-2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
PubChem CID135810678
Molecular FormulaC20H10Cl2F2N2O2
Molecular Weight419.21 g/mol
Exact Mass418.01
IUPAC Name4-chloro-2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
SMILESOc1ccc(Cl)cc1/C=N/c1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1
InChIInChI=1S/C20H10Cl2F2N2O2/c21-11-1-3-18(27)10(5-11)9-25-12-2-4-19-17(6-12)26-20(28-19)13-7-15(23)16(24)8-14(13)22/h1-9,27H/b25-9+
InChIKeyDNCFWMYGTOUUJJ-YCPBAFNGSA-N
XLogP6.54
TPSA58.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.21
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-[[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 3346882
2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol
CID 135810560
4-chloro-2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-ethoxyphenol
CID 135810569
2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxyphenol
CID 135810564
4-bromo-2-chloro-6-[[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 3375857
4-[(4-chlorophenyl)diazenyl]-2-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 5146852
2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-ethoxy-4-nitrophenol
CID 135810571
2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol
CID 1085263
2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-[(2-chlorophenyl)methyl]-6-nitrophenol
CID 135810586
1-(3,4-dichlorophenyl)-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]methanimine
CID 3978136
4-bromo-2-[[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 1125948
5-[(2,5-dichlorophenyl)methylideneamino]-2-(6-methyl-1,3-benzoxazol-2-yl)phenol
CID 5185978

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol?
The IUPAC name of 4-chloro-2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol (CID 135810678) is 4-chloro-2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol.
What is the SMILES notation for 4-chloro-2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol?
The canonical SMILES for 4-chloro-2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol is Oc1ccc(Cl)cc1/C=N/c1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1.
What is the InChIKey of 4-chloro-2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol?
The InChIKey is DNCFWMYGTOUUJJ-YCPBAFNGSA-N. The full InChI is InChI=1S/C20H10Cl2F2N2O2/c21-11-1-3-18(27)10(5-11)9-25-12-2-4-19-17(6-12)26-20(28-19)13-7-15(23)16(24)8-14(13)22/h1-9,27H/b25-9+.
What are the key properties of 4-chloro-2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol?
4-chloro-2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol has a molecular weight of 419.21 g/mol, XLogP of 6.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol is sourced from PubChem (CID 135810678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).