2-[(2,5-dichlorophenyl)iminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one

C20H17Cl2NO3 — CID 135447551

IUPAC2-[(2,5-dichlorophenyl)iminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one
SMILESCOc1ccc(C2CC(=O)C(/C=N/c3cc(Cl)ccc3Cl)=C(O)C2)cc1
InChIInChI=1S/C20H17Cl2NO3/c1-26-15-5-2-12(3-6-15)13-8-19(24)16(20(25)9-13)11-23-18-10-14(21)4-7-17(18)22/h2-7,10-11,13,24H,8-9H2,1H3/b23-11+
InChIKeyQWXHCGJSLQTPSD-FOKLQQMPSA-N
MW390.27 g/mol
LogP5.66
Rot. Bonds4

About 2-[(2,5-dichlorophenyl)iminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one

2-[(2,5-dichlorophenyl)iminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one (PubChem CID 135447551) has the molecular formula C20H17Cl2NO3 and a molecular weight of 390.27 g/mol. Its IUPAC name is 2-[(2,5-dichlorophenyl)iminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(2,5-dichlorophenyl)iminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one
PubChem CID135447551
Molecular FormulaC20H17Cl2NO3
Molecular Weight390.27 g/mol
Exact Mass389.06
IUPAC Name2-[(2,5-dichlorophenyl)iminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one
SMILESCOc1ccc(C2CC(=O)C(/C=N/c3cc(Cl)ccc3Cl)=C(O)C2)cc1
InChIInChI=1S/C20H17Cl2NO3/c1-26-15-5-2-12(3-6-15)13-8-19(24)16(20(25)9-13)11-23-18-10-14(21)4-7-17(18)22/h2-7,10-11,13,24H,8-9H2,1H3/b23-11+
InChIKeyQWXHCGJSLQTPSD-FOKLQQMPSA-N
XLogP5.66
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.27
LogP ≤ 55.66
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-[(2,5-dichlorophenyl)iminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
The IUPAC name of 2-[(2,5-dichlorophenyl)iminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one (CID 135447551) is 2-[(2,5-dichlorophenyl)iminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one.
What is the SMILES notation for 2-[(2,5-dichlorophenyl)iminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
The canonical SMILES for 2-[(2,5-dichlorophenyl)iminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one is COc1ccc(C2CC(=O)C(/C=N/c3cc(Cl)ccc3Cl)=C(O)C2)cc1.
What is the InChIKey of 2-[(2,5-dichlorophenyl)iminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
The InChIKey is QWXHCGJSLQTPSD-FOKLQQMPSA-N. The full InChI is InChI=1S/C20H17Cl2NO3/c1-26-15-5-2-12(3-6-15)13-8-19(24)16(20(25)9-13)11-23-18-10-14(21)4-7-17(18)22/h2-7,10-11,13,24H,8-9H2,1H3/b23-11+.
What are the key properties of 2-[(2,5-dichlorophenyl)iminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
2-[(2,5-dichlorophenyl)iminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one has a molecular weight of 390.27 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dichlorophenyl)iminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 135447551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).