2-chloro-6-[3-(2-chloro-4-nitroanilino)propyliminomethyl]-4-[(2-chlorophenyl)methyl]phenol

C23H20Cl3N3O3 — CID 4301729

IUPAC2-chloro-6-[3-(2-chloro-4-nitroanilino)propyliminomethyl]-4-[(2-chlorophenyl)methyl]phenol
SMILESO=[N+]([O-])c1ccc(NCCC/N=C/c2cc(Cc3ccccc3Cl)cc(Cl)c2O)c(Cl)c1
InChIInChI=1S/C23H20Cl3N3O3/c24-19-5-2-1-4-16(19)10-15-11-17(23(30)21(26)12-15)14-27-8-3-9-28-22-7-6-18(29(31)32)13-20(22)25/h1-2,4-7,11-14,28,30H,3,8-10H2/b27-14+
InChIKeyJEJJQTLNMHOBFP-MZJWZYIUSA-N
MW492.79 g/mol
LogP6.77
Rot. Bonds9

About 2-chloro-6-[3-(2-chloro-4-nitroanilino)propyliminomethyl]-4-[(2-chlorophenyl)methyl]phenol

2-chloro-6-[3-(2-chloro-4-nitroanilino)propyliminomethyl]-4-[(2-chlorophenyl)methyl]phenol (PubChem CID 4301729) has the molecular formula C23H20Cl3N3O3 and a molecular weight of 492.79 g/mol. Its IUPAC name is 2-chloro-6-[3-(2-chloro-4-nitroanilino)propyliminomethyl]-4-[(2-chlorophenyl)methyl]phenol.

Molecular Properties

Compound Name2-chloro-6-[3-(2-chloro-4-nitroanilino)propyliminomethyl]-4-[(2-chlorophenyl)methyl]phenol
PubChem CID4301729
Molecular FormulaC23H20Cl3N3O3
Molecular Weight492.79 g/mol
Exact Mass491.06
IUPAC Name2-chloro-6-[3-(2-chloro-4-nitroanilino)propyliminomethyl]-4-[(2-chlorophenyl)methyl]phenol
SMILESO=[N+]([O-])c1ccc(NCCC/N=C/c2cc(Cc3ccccc3Cl)cc(Cl)c2O)c(Cl)c1
InChIInChI=1S/C23H20Cl3N3O3/c24-19-5-2-1-4-16(19)10-15-11-17(23(30)21(26)12-15)14-27-8-3-9-28-22-7-6-18(29(31)32)13-20(22)25/h1-2,4-7,11-14,28,30H,3,8-10H2/b27-14+
InChIKeyJEJJQTLNMHOBFP-MZJWZYIUSA-N
XLogP6.77
TPSA87.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.79
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2,4-dibromo-6-[3-(2-chloro-4-nitroanilino)propyliminomethyl]phenol
CID 4218746
2-chloro-4-nitro-N-pent-4-ynylaniline
CID 103704363
3-[(2-chloro-4-nitroanilino)methyl]benzene-1,2-diol
CID 61318072
N-[3-(2-chloro-4-nitroanilino)propyl]-1-phenylmethanesulfonamide
CID 561067
N'-(2-chloro-4-nitrophenyl)-N-(2-phenylethyl)ethane-1,2-diamine
CID 17158001
2-bromo-6-[(2-chloro-4-nitroanilino)methyl]phenol
CID 61390968
2-chloro-N-[(2,3-dichlorophenyl)methyl]-4-nitroaniline
CID 43686163
2-[(2-chlorophenyl)methyliminomethyl]-4-nitrophenolate
CID 7606291
N'-(2-chloro-4-nitrophenyl)-N-[(2-fluorophenyl)methyl]ethane-1,2-diamine;hydrochloride
CID 17294099
N'-(2-chloro-4-nitrophenyl)-N-[(2-phenylmethoxyphenyl)methyl]ethane-1,2-diamine
CID 4717643
[4-[2-(2-chloro-4-nitroanilino)ethyl]phenyl]methanol
CID 133455289
3-chloro-2-[(2-chloro-4-nitroanilino)methyl]phenol
CID 114317990

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[3-(2-chloro-4-nitroanilino)propyliminomethyl]-4-[(2-chlorophenyl)methyl]phenol?
The IUPAC name of 2-chloro-6-[3-(2-chloro-4-nitroanilino)propyliminomethyl]-4-[(2-chlorophenyl)methyl]phenol (CID 4301729) is 2-chloro-6-[3-(2-chloro-4-nitroanilino)propyliminomethyl]-4-[(2-chlorophenyl)methyl]phenol.
What is the SMILES notation for 2-chloro-6-[3-(2-chloro-4-nitroanilino)propyliminomethyl]-4-[(2-chlorophenyl)methyl]phenol?
The canonical SMILES for 2-chloro-6-[3-(2-chloro-4-nitroanilino)propyliminomethyl]-4-[(2-chlorophenyl)methyl]phenol is O=[N+]([O-])c1ccc(NCCC/N=C/c2cc(Cc3ccccc3Cl)cc(Cl)c2O)c(Cl)c1.
What is the InChIKey of 2-chloro-6-[3-(2-chloro-4-nitroanilino)propyliminomethyl]-4-[(2-chlorophenyl)methyl]phenol?
The InChIKey is JEJJQTLNMHOBFP-MZJWZYIUSA-N. The full InChI is InChI=1S/C23H20Cl3N3O3/c24-19-5-2-1-4-16(19)10-15-11-17(23(30)21(26)12-15)14-27-8-3-9-28-22-7-6-18(29(31)32)13-20(22)25/h1-2,4-7,11-14,28,30H,3,8-10H2/b27-14+.
What are the key properties of 2-chloro-6-[3-(2-chloro-4-nitroanilino)propyliminomethyl]-4-[(2-chlorophenyl)methyl]phenol?
2-chloro-6-[3-(2-chloro-4-nitroanilino)propyliminomethyl]-4-[(2-chlorophenyl)methyl]phenol has a molecular weight of 492.79 g/mol, XLogP of 6.77, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[3-(2-chloro-4-nitroanilino)propyliminomethyl]-4-[(2-chlorophenyl)methyl]phenol is sourced from PubChem (CID 4301729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).