2-[[4-(4-chlorophenoxy)phenyl]iminomethyl]-3-hydroxycyclohex-2-en-1-one

C19H16ClNO3 — CID 135436857

IUPAC2-[[4-(4-chlorophenoxy)phenyl]iminomethyl]-3-hydroxycyclohex-2-en-1-one
SMILESO=C1CCCC(O)=C1/C=N/c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H16ClNO3/c20-13-4-8-15(9-5-13)24-16-10-6-14(7-11-16)21-12-17-18(22)2-1-3-19(17)23/h4-12,22H,1-3H2/b21-12+
InChIKeyMBANHTCYETVWCX-CIAFOILYSA-N
MW341.79 g/mol
LogP5.40
Rot. Bonds4

About 2-[[4-(4-chlorophenoxy)phenyl]iminomethyl]-3-hydroxycyclohex-2-en-1-one

2-[[4-(4-chlorophenoxy)phenyl]iminomethyl]-3-hydroxycyclohex-2-en-1-one (PubChem CID 135436857) has the molecular formula C19H16ClNO3 and a molecular weight of 341.79 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenoxy)phenyl]iminomethyl]-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[[4-(4-chlorophenoxy)phenyl]iminomethyl]-3-hydroxycyclohex-2-en-1-one
PubChem CID135436857
Molecular FormulaC19H16ClNO3
Molecular Weight341.79 g/mol
Exact Mass341.08
IUPAC Name2-[[4-(4-chlorophenoxy)phenyl]iminomethyl]-3-hydroxycyclohex-2-en-1-one
SMILESO=C1CCCC(O)=C1/C=N/c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H16ClNO3/c20-13-4-8-15(9-5-13)24-16-10-6-14(7-11-16)21-12-17-18(22)2-1-3-19(17)23/h4-12,22H,1-3H2/b21-12+
InChIKeyMBANHTCYETVWCX-CIAFOILYSA-N
XLogP5.40
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.79
LogP ≤ 55.40
H-Bond Donors ≤ 51
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-[[4-(4-chlorophenoxy)phenyl]iminomethyl]-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-[[4-(4-chlorophenoxy)phenyl]iminomethyl]-3-hydroxycyclohex-2-en-1-one (CID 135436857) is 2-[[4-(4-chlorophenoxy)phenyl]iminomethyl]-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-[[4-(4-chlorophenoxy)phenyl]iminomethyl]-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-[[4-(4-chlorophenoxy)phenyl]iminomethyl]-3-hydroxycyclohex-2-en-1-one is O=C1CCCC(O)=C1/C=N/c1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[[4-(4-chlorophenoxy)phenyl]iminomethyl]-3-hydroxycyclohex-2-en-1-one?
The InChIKey is MBANHTCYETVWCX-CIAFOILYSA-N. The full InChI is InChI=1S/C19H16ClNO3/c20-13-4-8-15(9-5-13)24-16-10-6-14(7-11-16)21-12-17-18(22)2-1-3-19(17)23/h4-12,22H,1-3H2/b21-12+.
What are the key properties of 2-[[4-(4-chlorophenoxy)phenyl]iminomethyl]-3-hydroxycyclohex-2-en-1-one?
2-[[4-(4-chlorophenoxy)phenyl]iminomethyl]-3-hydroxycyclohex-2-en-1-one has a molecular weight of 341.79 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenoxy)phenyl]iminomethyl]-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 135436857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).