4-chloro-2-nitro-6-[[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]iminomethyl]phenol

C18H11ClF8N2O4 — CID 5140037

IUPAC4-chloro-2-nitro-6-[[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]iminomethyl]phenol
SMILESO=[N+]([O-])c1cc(Cl)cc(/C=N/c2ccccc2OCC(F)(F)C(F)(F)C(F)(F)C(F)F)c1O
InChIInChI=1S/C18H11ClF8N2O4/c19-10-5-9(14(30)12(6-10)29(31)32)7-28-11-3-1-2-4-13(11)33-8-16(22,23)18(26,27)17(24,25)15(20)21/h1-7,15,30H,8H2/b28-7+
InChIKeyXFDUOMFDKSKVJC-WBSLIQCRSA-N
MW506.73 g/mol
LogP6.25
Rot. Bonds9

About 4-chloro-2-nitro-6-[[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]iminomethyl]phenol

4-chloro-2-nitro-6-[[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]iminomethyl]phenol (PubChem CID 5140037) has the molecular formula C18H11ClF8N2O4 and a molecular weight of 506.73 g/mol. Its IUPAC name is 4-chloro-2-nitro-6-[[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]iminomethyl]phenol.

Molecular Properties

Compound Name4-chloro-2-nitro-6-[[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]iminomethyl]phenol
PubChem CID5140037
Molecular FormulaC18H11ClF8N2O4
Molecular Weight506.73 g/mol
Exact Mass506.03
IUPAC Name4-chloro-2-nitro-6-[[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]iminomethyl]phenol
SMILESO=[N+]([O-])c1cc(Cl)cc(/C=N/c2ccccc2OCC(F)(F)C(F)(F)C(F)(F)C(F)F)c1O
InChIInChI=1S/C18H11ClF8N2O4/c19-10-5-9(14(30)12(6-10)29(31)32)7-28-11-3-1-2-4-13(11)33-8-16(22,23)18(26,27)17(24,25)15(20)21/h1-7,15,30H,8H2/b28-7+
InChIKeyXFDUOMFDKSKVJC-WBSLIQCRSA-N
XLogP6.25
TPSA84.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.73
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 4-chloro-2-nitro-6-[[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]iminomethyl]phenol with MolForge

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

Launch Full Analysis

Related Compounds

4-chloro-2-[(2-fluorophenyl)iminomethyl]-6-nitrophenol
CID 135595163
2-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-4-chloro-6-nitrophenol
CID 959908
4-chloro-2-[(2,3-dichlorophenyl)iminomethyl]-6-nitrophenol
CID 4090365
4-chloro-2-(naphthalen-2-yliminomethyl)-6-nitrophenol
CID 135595089
N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2-methoxyphenoxy)acetamide
CID 135827890
N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-chlorophenoxy)acetamide
CID 135578991
N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-chlorophenoxy)acetamide
CID 135783800
4-chloro-2-[(3-chloro-4-fluorophenyl)iminomethyl]-6-nitrophenol
CID 135595288
4-chloro-2-[(4-methoxyphenyl)iminomethyl]-6-nitrophenol
CID 135595071
4-chloro-2-[(3-ethylphenyl)iminomethyl]-6-nitrophenol
CID 135595533
4-chloro-2-[2-[4-(difluoromethoxy)phenyl]ethyliminomethyl]-6-nitrophenol
CID 135818048
4-chloro-2-nitro-6-[(phenylhydrazinylidene)methyl]phenol
CID 4071998

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-nitro-6-[[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]iminomethyl]phenol?
The IUPAC name of 4-chloro-2-nitro-6-[[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]iminomethyl]phenol (CID 5140037) is 4-chloro-2-nitro-6-[[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]iminomethyl]phenol.
What is the SMILES notation for 4-chloro-2-nitro-6-[[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]iminomethyl]phenol?
The canonical SMILES for 4-chloro-2-nitro-6-[[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]iminomethyl]phenol is O=[N+]([O-])c1cc(Cl)cc(/C=N/c2ccccc2OCC(F)(F)C(F)(F)C(F)(F)C(F)F)c1O.
What is the InChIKey of 4-chloro-2-nitro-6-[[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]iminomethyl]phenol?
The InChIKey is XFDUOMFDKSKVJC-WBSLIQCRSA-N. The full InChI is InChI=1S/C18H11ClF8N2O4/c19-10-5-9(14(30)12(6-10)29(31)32)7-28-11-3-1-2-4-13(11)33-8-16(22,23)18(26,27)17(24,25)15(20)21/h1-7,15,30H,8H2/b28-7+.
What are the key properties of 4-chloro-2-nitro-6-[[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]iminomethyl]phenol?
4-chloro-2-nitro-6-[[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]iminomethyl]phenol has a molecular weight of 506.73 g/mol, XLogP of 6.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-nitro-6-[[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]iminomethyl]phenol is sourced from PubChem (CID 5140037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).