2-[[2-(3,4-diethoxyphenyl)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylidene]amino]acetate

C22H28NO6- — CID 135412409

IUPAC2-[[2-(3,4-diethoxyphenyl)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylidene]amino]acetate
SMILESCCOc1ccc(C/C(=N\CC(=O)[O-])C2=C(O)CC(C)(C)CC2=O)cc1OCC
InChIInChI=1S/C22H29NO6/c1-5-28-18-8-7-14(10-19(18)29-6-2)9-15(23-13-20(26)27)21-16(24)11-22(3,4)12-17(21)25/h7-8,10,24H,5-6,9,11-13H2,1-4H3,(H,26,27)/p-1/b23-15+
InChIKeyYQKIFNJHWQPEIK-HZHRSRAPSA-M
MW402.47 g/mol
LogP2.42
Rot. Bonds9

About 2-[[2-(3,4-diethoxyphenyl)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylidene]amino]acetate

2-[[2-(3,4-diethoxyphenyl)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylidene]amino]acetate (PubChem CID 135412409) has the molecular formula C22H28NO6- and a molecular weight of 402.47 g/mol. Its IUPAC name is 2-[[2-(3,4-diethoxyphenyl)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylidene]amino]acetate.

Molecular Properties

Compound Name2-[[2-(3,4-diethoxyphenyl)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylidene]amino]acetate
PubChem CID135412409
Molecular FormulaC22H28NO6-
Molecular Weight402.47 g/mol
Exact Mass402.19
IUPAC Name2-[[2-(3,4-diethoxyphenyl)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylidene]amino]acetate
SMILESCCOc1ccc(C/C(=N\CC(=O)[O-])C2=C(O)CC(C)(C)CC2=O)cc1OCC
InChIInChI=1S/C22H29NO6/c1-5-28-18-8-7-14(10-19(18)29-6-2)9-15(23-13-20(26)27)21-16(24)11-22(3,4)12-17(21)25/h7-8,10,24H,5-6,9,11-13H2,1-4H3,(H,26,27)/p-1/b23-15+
InChIKeyYQKIFNJHWQPEIK-HZHRSRAPSA-M
XLogP2.42
TPSA108.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[[2-(3,4-diethoxyphenyl)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylidene]amino]acetate with MolForge

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Related Compounds

2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-ethylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135455184
2-[C-[(3,4-diethoxyphenyl)methyl]-N-(2-hydroxyethyl)carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione
CID 7288664
2-(3-ethoxy-4-propoxyphenyl)acetate
CID 7139426
2-[2-(3,4-diethoxyphenyl)acetyl]-5,5-dimethyl-3-propyliminocyclohexan-1-one
CID 7120460
2-[N-[2-(3,4-diethoxyphenyl)ethyl]-C-propylcarbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione
CID 7304194
2-[(4-ethoxy-3-methoxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 1299439
2-(N-ethyl-C-propylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 156754216
(3R)-1-[(3,4-diethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 9147255
3-hydroxy-2-[C-[5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-5-(2-methoxyphenyl)iminopentyl]-N-(2-methoxyphenyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135476274
2-[N-(4-aminophenyl)-C-propylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135540759
methyl 4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-(2-methoxyphenyl)iminobutanoate
CID 135526392
2-[2-(3,4-dimethoxyphenyl)-1-hydroxyethylidene]-5,5-dimethylcyclohexane-1,3-dione
CID 13464732

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-diethoxyphenyl)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylidene]amino]acetate?
The IUPAC name of 2-[[2-(3,4-diethoxyphenyl)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylidene]amino]acetate (CID 135412409) is 2-[[2-(3,4-diethoxyphenyl)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylidene]amino]acetate.
What is the SMILES notation for 2-[[2-(3,4-diethoxyphenyl)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylidene]amino]acetate?
The canonical SMILES for 2-[[2-(3,4-diethoxyphenyl)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylidene]amino]acetate is CCOc1ccc(C/C(=N\CC(=O)[O-])C2=C(O)CC(C)(C)CC2=O)cc1OCC.
What is the InChIKey of 2-[[2-(3,4-diethoxyphenyl)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylidene]amino]acetate?
The InChIKey is YQKIFNJHWQPEIK-HZHRSRAPSA-M. The full InChI is InChI=1S/C22H29NO6/c1-5-28-18-8-7-14(10-19(18)29-6-2)9-15(23-13-20(26)27)21-16(24)11-22(3,4)12-17(21)25/h7-8,10,24H,5-6,9,11-13H2,1-4H3,(H,26,27)/p-1/b23-15+.
What are the key properties of 2-[[2-(3,4-diethoxyphenyl)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylidene]amino]acetate?
2-[[2-(3,4-diethoxyphenyl)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylidene]amino]acetate has a molecular weight of 402.47 g/mol, XLogP of 2.42, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-diethoxyphenyl)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylidene]amino]acetate is sourced from PubChem (CID 135412409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).