4-chloro-2-[3-[3-[(5-chloro-2-hydroxyphenyl)methylideneamino]propyl-methylamino]propyliminomethyl]phenol

C21H25Cl2N3O2 — CID 135659266

IUPAC4-chloro-2-[3-[3-[(5-chloro-2-hydroxyphenyl)methylideneamino]propyl-methylamino]propyliminomethyl]phenol
SMILESCN(CCC/N=C/c1cc(Cl)ccc1O)CCC/N=C/c1cc(Cl)ccc1O
InChIInChI=1S/C21H25Cl2N3O2/c1-26(10-2-8-24-14-16-12-18(22)4-6-20(16)27)11-3-9-25-15-17-13-19(23)5-7-21(17)28/h4-7,12-15,27-28H,2-3,8-11H2,1H3/b24-14+,25-15+
InChIKeyNZMORBAMRIPYLC-KOJZRSEWSA-N
MW422.36 g/mol
LogP4.65
Rot. Bonds10

About 4-chloro-2-[3-[3-[(5-chloro-2-hydroxyphenyl)methylideneamino]propyl-methylamino]propyliminomethyl]phenol

4-chloro-2-[3-[3-[(5-chloro-2-hydroxyphenyl)methylideneamino]propyl-methylamino]propyliminomethyl]phenol (PubChem CID 135659266) has the molecular formula C21H25Cl2N3O2 and a molecular weight of 422.36 g/mol. Its IUPAC name is 4-chloro-2-[3-[3-[(5-chloro-2-hydroxyphenyl)methylideneamino]propyl-methylamino]propyliminomethyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[3-[3-[(5-chloro-2-hydroxyphenyl)methylideneamino]propyl-methylamino]propyliminomethyl]phenol
PubChem CID135659266
Molecular FormulaC21H25Cl2N3O2
Molecular Weight422.36 g/mol
Exact Mass421.13
IUPAC Name4-chloro-2-[3-[3-[(5-chloro-2-hydroxyphenyl)methylideneamino]propyl-methylamino]propyliminomethyl]phenol
SMILESCN(CCC/N=C/c1cc(Cl)ccc1O)CCC/N=C/c1cc(Cl)ccc1O
InChIInChI=1S/C21H25Cl2N3O2/c1-26(10-2-8-24-14-16-12-18(22)4-6-20(16)27)11-3-9-25-15-17-13-19(23)5-7-21(17)28/h4-7,12-15,27-28H,2-3,8-11H2,1H3/b24-14+,25-15+
InChIKeyNZMORBAMRIPYLC-KOJZRSEWSA-N
XLogP4.65
TPSA68.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 54.65
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[3-[3-[(5-chloro-2-hydroxyphenyl)methylideneamino]propyl-methylamino]propyliminomethyl]phenol?
The IUPAC name of 4-chloro-2-[3-[3-[(5-chloro-2-hydroxyphenyl)methylideneamino]propyl-methylamino]propyliminomethyl]phenol (CID 135659266) is 4-chloro-2-[3-[3-[(5-chloro-2-hydroxyphenyl)methylideneamino]propyl-methylamino]propyliminomethyl]phenol.
What is the SMILES notation for 4-chloro-2-[3-[3-[(5-chloro-2-hydroxyphenyl)methylideneamino]propyl-methylamino]propyliminomethyl]phenol?
The canonical SMILES for 4-chloro-2-[3-[3-[(5-chloro-2-hydroxyphenyl)methylideneamino]propyl-methylamino]propyliminomethyl]phenol is CN(CCC/N=C/c1cc(Cl)ccc1O)CCC/N=C/c1cc(Cl)ccc1O.
What is the InChIKey of 4-chloro-2-[3-[3-[(5-chloro-2-hydroxyphenyl)methylideneamino]propyl-methylamino]propyliminomethyl]phenol?
The InChIKey is NZMORBAMRIPYLC-KOJZRSEWSA-N. The full InChI is InChI=1S/C21H25Cl2N3O2/c1-26(10-2-8-24-14-16-12-18(22)4-6-20(16)27)11-3-9-25-15-17-13-19(23)5-7-21(17)28/h4-7,12-15,27-28H,2-3,8-11H2,1H3/b24-14+,25-15+.
What are the key properties of 4-chloro-2-[3-[3-[(5-chloro-2-hydroxyphenyl)methylideneamino]propyl-methylamino]propyliminomethyl]phenol?
4-chloro-2-[3-[3-[(5-chloro-2-hydroxyphenyl)methylideneamino]propyl-methylamino]propyliminomethyl]phenol has a molecular weight of 422.36 g/mol, XLogP of 4.65, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[3-[3-[(5-chloro-2-hydroxyphenyl)methylideneamino]propyl-methylamino]propyliminomethyl]phenol is sourced from PubChem (CID 135659266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).