2-[(2,4-dichlorophenyl)iminomethyl]-6-methylphenol

C28H22Cl4N2O2 — CID 139076406

IUPAC2-[(2,4-dichlorophenyl)iminomethyl]-6-methylphenol
SMILESCc1cccc(/C=N/c2ccc(Cl)cc2Cl)c1O.Cc1cccc(/C=N/c2ccc(Cl)cc2Cl)c1O
InChIInChI=1S/2C14H11Cl2NO/c2*1-9-3-2-4-10(14(9)18)8-17-13-6-5-11(15)7-12(13)16/h2*2-8,18H,1H3/b2*17-8+
InChIKeyDDOQNYNBHPAEML-QWMINLNJSA-N
MW560.31 g/mol
LogP9.52
Rot. Bonds4

About 2-[(2,4-dichlorophenyl)iminomethyl]-6-methylphenol

2-[(2,4-dichlorophenyl)iminomethyl]-6-methylphenol (PubChem CID 139076406) has the molecular formula C28H22Cl4N2O2 and a molecular weight of 560.31 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)iminomethyl]-6-methylphenol.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)iminomethyl]-6-methylphenol
PubChem CID139076406
Molecular FormulaC28H22Cl4N2O2
Molecular Weight560.31 g/mol
Exact Mass558.04
IUPAC Name2-[(2,4-dichlorophenyl)iminomethyl]-6-methylphenol
SMILESCc1cccc(/C=N/c2ccc(Cl)cc2Cl)c1O.Cc1cccc(/C=N/c2ccc(Cl)cc2Cl)c1O
InChIInChI=1S/2C14H11Cl2NO/c2*1-9-3-2-4-10(14(9)18)8-17-13-6-5-11(15)7-12(13)16/h2*2-8,18H,1H3/b2*17-8+
InChIKeyDDOQNYNBHPAEML-QWMINLNJSA-N
XLogP9.52
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.31
LogP ≤ 59.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)iminomethyl]-6-methylphenol?
The IUPAC name of 2-[(2,4-dichlorophenyl)iminomethyl]-6-methylphenol (CID 139076406) is 2-[(2,4-dichlorophenyl)iminomethyl]-6-methylphenol.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)iminomethyl]-6-methylphenol?
The canonical SMILES for 2-[(2,4-dichlorophenyl)iminomethyl]-6-methylphenol is Cc1cccc(/C=N/c2ccc(Cl)cc2Cl)c1O.Cc1cccc(/C=N/c2ccc(Cl)cc2Cl)c1O.
What is the InChIKey of 2-[(2,4-dichlorophenyl)iminomethyl]-6-methylphenol?
The InChIKey is DDOQNYNBHPAEML-QWMINLNJSA-N. The full InChI is InChI=1S/2C14H11Cl2NO/c2*1-9-3-2-4-10(14(9)18)8-17-13-6-5-11(15)7-12(13)16/h2*2-8,18H,1H3/b2*17-8+.
What are the key properties of 2-[(2,4-dichlorophenyl)iminomethyl]-6-methylphenol?
2-[(2,4-dichlorophenyl)iminomethyl]-6-methylphenol has a molecular weight of 560.31 g/mol, XLogP of 9.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)iminomethyl]-6-methylphenol is sourced from PubChem (CID 139076406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).