4-chloro-2-[2-[4-(difluoromethoxy)phenyl]ethyliminomethyl]-6-nitrophenol

C16H13ClF2N2O4 — CID 135818048

IUPAC4-chloro-2-[2-[4-(difluoromethoxy)phenyl]ethyliminomethyl]-6-nitrophenol
SMILESO=[N+]([O-])c1cc(Cl)cc(/C=N/CCc2ccc(OC(F)F)cc2)c1O
InChIInChI=1S/C16H13ClF2N2O4/c17-12-7-11(15(22)14(8-12)21(23)24)9-20-6-5-10-1-3-13(4-2-10)25-16(18)19/h1-4,7-9,16,22H,5-6H2/b20-9+
InChIKeyLOLJUSRXYHVCQE-AWQFTUOYSA-N
MW370.74 g/mol
LogP4.22
Rot. Bonds7

About 4-chloro-2-[2-[4-(difluoromethoxy)phenyl]ethyliminomethyl]-6-nitrophenol

4-chloro-2-[2-[4-(difluoromethoxy)phenyl]ethyliminomethyl]-6-nitrophenol (PubChem CID 135818048) has the molecular formula C16H13ClF2N2O4 and a molecular weight of 370.74 g/mol. Its IUPAC name is 4-chloro-2-[2-[4-(difluoromethoxy)phenyl]ethyliminomethyl]-6-nitrophenol.

Molecular Properties

Compound Name4-chloro-2-[2-[4-(difluoromethoxy)phenyl]ethyliminomethyl]-6-nitrophenol
PubChem CID135818048
Molecular FormulaC16H13ClF2N2O4
Molecular Weight370.74 g/mol
Exact Mass370.05
IUPAC Name4-chloro-2-[2-[4-(difluoromethoxy)phenyl]ethyliminomethyl]-6-nitrophenol
SMILESO=[N+]([O-])c1cc(Cl)cc(/C=N/CCc2ccc(OC(F)F)cc2)c1O
InChIInChI=1S/C16H13ClF2N2O4/c17-12-7-11(15(22)14(8-12)21(23)24)9-20-6-5-10-1-3-13(4-2-10)25-16(18)19/h1-4,7-9,16,22H,5-6H2/b20-9+
InChIKeyLOLJUSRXYHVCQE-AWQFTUOYSA-N
XLogP4.22
TPSA84.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.74
LogP ≤ 54.22
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'}

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Related Compounds

4-chloro-2-(3-methoxypropyliminomethyl)-6-nitrophenol
CID 135595139
4-chloro-2-[(4-methoxyphenyl)iminomethyl]-6-nitrophenol
CID 135595071
4-chloro-2-[2-(3-fluorophenyl)ethyliminomethyl]-6-nitrophenolate
CID 7505767
2-(1,3-benzodioxol-5-ylmethyliminomethyl)-4-chloro-6-nitrophenol
CID 4857610
2-[2-[4-(difluoromethoxy)phenyl]ethyliminomethyl]-6-methoxyphenol
CID 135818049
methyl (2S)-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-phenylpropanoate
CID 135855197
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-[[2-hydroxy-2-(2-methylphenyl)ethyl]iminomethyl]-6-nitrophenol
CID 136703875
4-chloro-2-[(2-fluorophenyl)iminomethyl]-6-nitrophenol
CID 135595163
4-chloro-2-[(3-chloro-4-fluorophenyl)iminomethyl]-6-nitrophenol
CID 135595288
4-chloro-2-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]iminomethyl]-6-nitrophenol
CID 135757993

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[2-[4-(difluoromethoxy)phenyl]ethyliminomethyl]-6-nitrophenol?
The IUPAC name of 4-chloro-2-[2-[4-(difluoromethoxy)phenyl]ethyliminomethyl]-6-nitrophenol (CID 135818048) is 4-chloro-2-[2-[4-(difluoromethoxy)phenyl]ethyliminomethyl]-6-nitrophenol.
What is the SMILES notation for 4-chloro-2-[2-[4-(difluoromethoxy)phenyl]ethyliminomethyl]-6-nitrophenol?
The canonical SMILES for 4-chloro-2-[2-[4-(difluoromethoxy)phenyl]ethyliminomethyl]-6-nitrophenol is O=[N+]([O-])c1cc(Cl)cc(/C=N/CCc2ccc(OC(F)F)cc2)c1O.
What is the InChIKey of 4-chloro-2-[2-[4-(difluoromethoxy)phenyl]ethyliminomethyl]-6-nitrophenol?
The InChIKey is LOLJUSRXYHVCQE-AWQFTUOYSA-N. The full InChI is InChI=1S/C16H13ClF2N2O4/c17-12-7-11(15(22)14(8-12)21(23)24)9-20-6-5-10-1-3-13(4-2-10)25-16(18)19/h1-4,7-9,16,22H,5-6H2/b20-9+.
What are the key properties of 4-chloro-2-[2-[4-(difluoromethoxy)phenyl]ethyliminomethyl]-6-nitrophenol?
4-chloro-2-[2-[4-(difluoromethoxy)phenyl]ethyliminomethyl]-6-nitrophenol has a molecular weight of 370.74 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[2-[4-(difluoromethoxy)phenyl]ethyliminomethyl]-6-nitrophenol is sourced from PubChem (CID 135818048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).