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

C20H24BrNO4 — CID 135423517

IUPACmethyl 4-(4-bromophenyl)imino-3-butanoyl-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(Br)cc1
InChIInChI=1S/C20H24BrNO4/c1-5-6-15(23)16-14(22-13-9-7-12(21)8-10-13)11-20(2,3)17(18(16)24)19(25)26-4/h7-10,17,24H,5-6,11H2,1-4H3/b22-14+
InChIKeyVUAXGHJGWIQTCY-HYARGMPZSA-N
MW422.32 g/mol
LogP4.92
Rot. Bonds5

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

methyl 4-(4-bromophenyl)imino-3-butanoyl-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate (PubChem CID 135423517) has the molecular formula C20H24BrNO4 and a molecular weight of 422.32 g/mol. Its IUPAC name is methyl 4-(4-bromophenyl)imino-3-butanoyl-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-bromophenyl)imino-3-butanoyl-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate
PubChem CID135423517
Molecular FormulaC20H24BrNO4
Molecular Weight422.32 g/mol
Exact Mass421.09
IUPAC Namemethyl 4-(4-bromophenyl)imino-3-butanoyl-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(Br)cc1
InChIInChI=1S/C20H24BrNO4/c1-5-6-15(23)16-14(22-13-9-7-12(21)8-10-13)11-20(2,3)17(18(16)24)19(25)26-4/h7-10,17,24H,5-6,11H2,1-4H3/b22-14+
InChIKeyVUAXGHJGWIQTCY-HYARGMPZSA-N
XLogP4.92
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.32
LogP ≤ 54.92
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 4-(4-bromophenyl)imino-3-butanoyl-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl 4-(4-bromophenyl)imino-3-butanoyl-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate (CID 135423517) is methyl 4-(4-bromophenyl)imino-3-butanoyl-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl 4-(4-bromophenyl)imino-3-butanoyl-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl 4-(4-bromophenyl)imino-3-butanoyl-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(Br)cc1.
What is the InChIKey of methyl 4-(4-bromophenyl)imino-3-butanoyl-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate?
The InChIKey is VUAXGHJGWIQTCY-HYARGMPZSA-N. The full InChI is InChI=1S/C20H24BrNO4/c1-5-6-15(23)16-14(22-13-9-7-12(21)8-10-13)11-20(2,3)17(18(16)24)19(25)26-4/h7-10,17,24H,5-6,11H2,1-4H3/b22-14+.
What are the key properties of methyl 4-(4-bromophenyl)imino-3-butanoyl-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate?
methyl 4-(4-bromophenyl)imino-3-butanoyl-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate has a molecular weight of 422.32 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-bromophenyl)imino-3-butanoyl-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 135423517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).