4-chloro-2-[C-(2-chlorophenyl)-N-octylcarbonimidoyl]phenol

C21H25Cl2NO — CID 3061918

IUPAC4-chloro-2-[C-(2-chlorophenyl)-N-octylcarbonimidoyl]phenol
SMILESCCCCCCCC/N=C(/c1cc(Cl)ccc1O)c1ccccc1Cl
InChIInChI=1S/C21H25Cl2NO/c1-2-3-4-5-6-9-14-24-21(17-10-7-8-11-19(17)23)18-15-16(22)12-13-20(18)25/h7-8,10-13,15,25H,2-6,9,14H2,1H3/b24-21+
InChIKeyKOGUEWQDLWUNBT-DARPEHSRSA-N
MW378.34 g/mol
LogP6.90
Rot. Bonds9

About 4-chloro-2-[C-(2-chlorophenyl)-N-octylcarbonimidoyl]phenol

4-chloro-2-[C-(2-chlorophenyl)-N-octylcarbonimidoyl]phenol (PubChem CID 3061918) has the molecular formula C21H25Cl2NO and a molecular weight of 378.34 g/mol. Its IUPAC name is 4-chloro-2-[C-(2-chlorophenyl)-N-octylcarbonimidoyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[C-(2-chlorophenyl)-N-octylcarbonimidoyl]phenol
PubChem CID3061918
Molecular FormulaC21H25Cl2NO
Molecular Weight378.34 g/mol
Exact Mass377.13
IUPAC Name4-chloro-2-[C-(2-chlorophenyl)-N-octylcarbonimidoyl]phenol
SMILESCCCCCCCC/N=C(/c1cc(Cl)ccc1O)c1ccccc1Cl
InChIInChI=1S/C21H25Cl2NO/c1-2-3-4-5-6-9-14-24-21(17-10-7-8-11-19(17)23)18-15-16(22)12-13-20(18)25/h7-8,10-13,15,25H,2-6,9,14H2,1H3/b24-21+
InChIKeyKOGUEWQDLWUNBT-DARPEHSRSA-N
XLogP6.90
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.34
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[C-(2-chlorophenyl)-N-octylcarbonimidoyl]phenol?
The IUPAC name of 4-chloro-2-[C-(2-chlorophenyl)-N-octylcarbonimidoyl]phenol (CID 3061918) is 4-chloro-2-[C-(2-chlorophenyl)-N-octylcarbonimidoyl]phenol.
What is the SMILES notation for 4-chloro-2-[C-(2-chlorophenyl)-N-octylcarbonimidoyl]phenol?
The canonical SMILES for 4-chloro-2-[C-(2-chlorophenyl)-N-octylcarbonimidoyl]phenol is CCCCCCCC/N=C(/c1cc(Cl)ccc1O)c1ccccc1Cl.
What is the InChIKey of 4-chloro-2-[C-(2-chlorophenyl)-N-octylcarbonimidoyl]phenol?
The InChIKey is KOGUEWQDLWUNBT-DARPEHSRSA-N. The full InChI is InChI=1S/C21H25Cl2NO/c1-2-3-4-5-6-9-14-24-21(17-10-7-8-11-19(17)23)18-15-16(22)12-13-20(18)25/h7-8,10-13,15,25H,2-6,9,14H2,1H3/b24-21+.
What are the key properties of 4-chloro-2-[C-(2-chlorophenyl)-N-octylcarbonimidoyl]phenol?
4-chloro-2-[C-(2-chlorophenyl)-N-octylcarbonimidoyl]phenol has a molecular weight of 378.34 g/mol, XLogP of 6.90, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[C-(2-chlorophenyl)-N-octylcarbonimidoyl]phenol is sourced from PubChem (CID 3061918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).