2-[(4-chloro-3-nitrophenyl)methylideneamino]-4-[[3-[(4-chloro-3-nitrophenyl)methylideneamino]-4-hydroxyphenyl]methyl]phenol

C27H18Cl2N4O6 — CID 171980289

IUPAC2-[(4-chloro-3-nitrophenyl)methylideneamino]-4-[[3-[(4-chloro-3-nitrophenyl)methylideneamino]-4-hydroxyphenyl]methyl]phenol
SMILESO=[N+]([O-])c1cc(/C=N/c2cc(Cc3ccc(O)c(/N=C/c4ccc(Cl)c([N+](=O)[O-])c4)c3)ccc2O)ccc1Cl
InChIInChI=1S/C27H18Cl2N4O6/c28-20-5-1-18(12-24(20)32(36)37)14-30-22-10-16(3-7-26(22)34)9-17-4-8-27(35)23(11-17)31-15-19-2-6-21(29)25(13-19)33(38)39/h1-8,10-15,34-35H,9H2/b30-14+,31-15+
InChIKeyAPLLJCKJPUWWNQ-WCZMLVOGSA-N
MW565.37 g/mol
LogP7.31
Rot. Bonds8

About 2-[(4-chloro-3-nitrophenyl)methylideneamino]-4-[[3-[(4-chloro-3-nitrophenyl)methylideneamino]-4-hydroxyphenyl]methyl]phenol

2-[(4-chloro-3-nitrophenyl)methylideneamino]-4-[[3-[(4-chloro-3-nitrophenyl)methylideneamino]-4-hydroxyphenyl]methyl]phenol (PubChem CID 171980289) has the molecular formula C27H18Cl2N4O6 and a molecular weight of 565.37 g/mol. Its IUPAC name is 2-[(4-chloro-3-nitrophenyl)methylideneamino]-4-[[3-[(4-chloro-3-nitrophenyl)methylideneamino]-4-hydroxyphenyl]methyl]phenol.

Molecular Properties

Compound Name2-[(4-chloro-3-nitrophenyl)methylideneamino]-4-[[3-[(4-chloro-3-nitrophenyl)methylideneamino]-4-hydroxyphenyl]methyl]phenol
PubChem CID171980289
Molecular FormulaC27H18Cl2N4O6
Molecular Weight565.37 g/mol
Exact Mass564.06
IUPAC Name2-[(4-chloro-3-nitrophenyl)methylideneamino]-4-[[3-[(4-chloro-3-nitrophenyl)methylideneamino]-4-hydroxyphenyl]methyl]phenol
SMILESO=[N+]([O-])c1cc(/C=N/c2cc(Cc3ccc(O)c(/N=C/c4ccc(Cl)c([N+](=O)[O-])c4)c3)ccc2O)ccc1Cl
InChIInChI=1S/C27H18Cl2N4O6/c28-20-5-1-18(12-24(20)32(36)37)14-30-22-10-16(3-7-26(22)34)9-17-4-8-27(35)23(11-17)31-15-19-2-6-21(29)25(13-19)33(38)39/h1-8,10-15,34-35H,9H2/b30-14+,31-15+
InChIKeyAPLLJCKJPUWWNQ-WCZMLVOGSA-N
XLogP7.31
TPSA151.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.37
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'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

N-(3-chloro-2-methylphenyl)-1-(4-chloro-3-nitrophenyl)methanimine
CID 693294
4-[(4-chloro-3-nitrophenyl)iminomethyl]-2-iodophenol
CID 137080518
1-(4-chloro-3-nitrophenyl)-N-(3,4-dichlorophenyl)methanimine
CID 757863
4-nitro-2-[(4-nitrophenyl)methylideneamino]phenol
CID 4006870
4-ethyl-2-[(3-nitrophenyl)methylideneamino]phenol
CID 690293
1-(4-chloro-3-nitrophenyl)-N-(2,4,6-trimethylphenyl)methanimine
CID 913562
1-(4-chloro-3-nitrophenyl)-N-(4-phenylphenyl)methanimine
CID 21240098
4-[(3-chloro-4-methylphenyl)iminomethyl]-2-nitrophenol
CID 137100120
N-(3-bromophenyl)-1-(4-chloro-3-nitrophenyl)methanimine
CID 126077274
1-chloro-4-[(4-methylphenyl)methyl]-2-nitrobenzene
CID 59408136
4-[(2-ethoxyphenyl)iminomethyl]-2-nitrophenol
CID 137050265
3-(4-chloro-3-nitrophenyl)prop-2-en-1-ol
CID 79334896

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-nitrophenyl)methylideneamino]-4-[[3-[(4-chloro-3-nitrophenyl)methylideneamino]-4-hydroxyphenyl]methyl]phenol?
The IUPAC name of 2-[(4-chloro-3-nitrophenyl)methylideneamino]-4-[[3-[(4-chloro-3-nitrophenyl)methylideneamino]-4-hydroxyphenyl]methyl]phenol (CID 171980289) is 2-[(4-chloro-3-nitrophenyl)methylideneamino]-4-[[3-[(4-chloro-3-nitrophenyl)methylideneamino]-4-hydroxyphenyl]methyl]phenol.
What is the SMILES notation for 2-[(4-chloro-3-nitrophenyl)methylideneamino]-4-[[3-[(4-chloro-3-nitrophenyl)methylideneamino]-4-hydroxyphenyl]methyl]phenol?
The canonical SMILES for 2-[(4-chloro-3-nitrophenyl)methylideneamino]-4-[[3-[(4-chloro-3-nitrophenyl)methylideneamino]-4-hydroxyphenyl]methyl]phenol is O=[N+]([O-])c1cc(/C=N/c2cc(Cc3ccc(O)c(/N=C/c4ccc(Cl)c([N+](=O)[O-])c4)c3)ccc2O)ccc1Cl.
What is the InChIKey of 2-[(4-chloro-3-nitrophenyl)methylideneamino]-4-[[3-[(4-chloro-3-nitrophenyl)methylideneamino]-4-hydroxyphenyl]methyl]phenol?
The InChIKey is APLLJCKJPUWWNQ-WCZMLVOGSA-N. The full InChI is InChI=1S/C27H18Cl2N4O6/c28-20-5-1-18(12-24(20)32(36)37)14-30-22-10-16(3-7-26(22)34)9-17-4-8-27(35)23(11-17)31-15-19-2-6-21(29)25(13-19)33(38)39/h1-8,10-15,34-35H,9H2/b30-14+,31-15+.
What are the key properties of 2-[(4-chloro-3-nitrophenyl)methylideneamino]-4-[[3-[(4-chloro-3-nitrophenyl)methylideneamino]-4-hydroxyphenyl]methyl]phenol?
2-[(4-chloro-3-nitrophenyl)methylideneamino]-4-[[3-[(4-chloro-3-nitrophenyl)methylideneamino]-4-hydroxyphenyl]methyl]phenol has a molecular weight of 565.37 g/mol, XLogP of 7.31, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-nitrophenyl)methylideneamino]-4-[[3-[(4-chloro-3-nitrophenyl)methylideneamino]-4-hydroxyphenyl]methyl]phenol is sourced from PubChem (CID 171980289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).