methyl 3-butanoyl-4-(3,4-dichlorophenyl)imino-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate

C20H23Cl2NO4 — CID 135467181

IUPACmethyl 3-butanoyl-4-(3,4-dichlorophenyl)imino-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate
SMILESCCCC(=O)C1=C(O)C(C(=O)OC)C(C)(C)C/C1=N\c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H23Cl2NO4/c1-5-6-15(24)16-14(23-11-7-8-12(21)13(22)9-11)10-20(2,3)17(18(16)25)19(26)27-4/h7-9,17,25H,5-6,10H2,1-4H3/b23-14+
InChIKeyQKZCASGKFHVESL-OEAKJJBVSA-N
MW412.31 g/mol
LogP5.47
Rot. Bonds5

About methyl 3-butanoyl-4-(3,4-dichlorophenyl)imino-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate

methyl 3-butanoyl-4-(3,4-dichlorophenyl)imino-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate (PubChem CID 135467181) has the molecular formula C20H23Cl2NO4 and a molecular weight of 412.31 g/mol. Its IUPAC name is methyl 3-butanoyl-4-(3,4-dichlorophenyl)imino-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-butanoyl-4-(3,4-dichlorophenyl)imino-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate
PubChem CID135467181
Molecular FormulaC20H23Cl2NO4
Molecular Weight412.31 g/mol
Exact Mass411.10
IUPAC Namemethyl 3-butanoyl-4-(3,4-dichlorophenyl)imino-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate
SMILESCCCC(=O)C1=C(O)C(C(=O)OC)C(C)(C)C/C1=N\c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H23Cl2NO4/c1-5-6-15(24)16-14(23-11-7-8-12(21)13(22)9-11)10-20(2,3)17(18(16)25)19(26)27-4/h7-9,17,25H,5-6,10H2,1-4H3/b23-14+
InChIKeyQKZCASGKFHVESL-OEAKJJBVSA-N
XLogP5.47
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.31
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 methyl 3-butanoyl-4-(3,4-dichlorophenyl)imino-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl 3-butanoyl-4-(3,4-dichlorophenyl)imino-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate (CID 135467181) is methyl 3-butanoyl-4-(3,4-dichlorophenyl)imino-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl 3-butanoyl-4-(3,4-dichlorophenyl)imino-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl 3-butanoyl-4-(3,4-dichlorophenyl)imino-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate is CCCC(=O)C1=C(O)C(C(=O)OC)C(C)(C)C/C1=N\c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl 3-butanoyl-4-(3,4-dichlorophenyl)imino-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate?
The InChIKey is QKZCASGKFHVESL-OEAKJJBVSA-N. The full InChI is InChI=1S/C20H23Cl2NO4/c1-5-6-15(24)16-14(23-11-7-8-12(21)13(22)9-11)10-20(2,3)17(18(16)25)19(26)27-4/h7-9,17,25H,5-6,10H2,1-4H3/b23-14+.
What are the key properties of methyl 3-butanoyl-4-(3,4-dichlorophenyl)imino-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate?
methyl 3-butanoyl-4-(3,4-dichlorophenyl)imino-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate has a molecular weight of 412.31 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-butanoyl-4-(3,4-dichlorophenyl)imino-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 135467181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).