ethyl (1S,2S,3Z)-1-(3,4-dimethoxyphenyl)-3-(hydroxymethylidene)-6,7-dimethoxy-4-oxo-1,2-dihydronaphthalene-2-carboxylate

C24H26O8 — CID 92537482

IUPACethyl (1S,2S,3Z)-1-(3,4-dimethoxyphenyl)-3-(hydroxymethylidene)-6,7-dimethoxy-4-oxo-1,2-dihydronaphthalene-2-carboxylate
SMILESCCOC(=O)[C@@H]1/C(=C/O)C(=O)c2cc(OC)c(OC)cc2[C@@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C24H26O8/c1-6-32-24(27)22-16(12-25)23(26)15-11-20(31-5)19(30-4)10-14(15)21(22)13-7-8-17(28-2)18(9-13)29-3/h7-12,21-22,25H,6H2,1-5H3/b16-12-/t21-,22+/m0/s1
InChIKeyOSEHBKAFOZEZCG-BUQGTCPTSA-N
MW442.46 g/mol
LogP3.67
Rot. Bonds7

About ethyl (1S,2S,3Z)-1-(3,4-dimethoxyphenyl)-3-(hydroxymethylidene)-6,7-dimethoxy-4-oxo-1,2-dihydronaphthalene-2-carboxylate

ethyl (1S,2S,3Z)-1-(3,4-dimethoxyphenyl)-3-(hydroxymethylidene)-6,7-dimethoxy-4-oxo-1,2-dihydronaphthalene-2-carboxylate (PubChem CID 92537482) has the molecular formula C24H26O8 and a molecular weight of 442.46 g/mol. Its IUPAC name is ethyl (1S,2S,3Z)-1-(3,4-dimethoxyphenyl)-3-(hydroxymethylidene)-6,7-dimethoxy-4-oxo-1,2-dihydronaphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,3Z)-1-(3,4-dimethoxyphenyl)-3-(hydroxymethylidene)-6,7-dimethoxy-4-oxo-1,2-dihydronaphthalene-2-carboxylate
PubChem CID92537482
Molecular FormulaC24H26O8
Molecular Weight442.46 g/mol
Exact Mass442.16
IUPAC Nameethyl (1S,2S,3Z)-1-(3,4-dimethoxyphenyl)-3-(hydroxymethylidene)-6,7-dimethoxy-4-oxo-1,2-dihydronaphthalene-2-carboxylate
SMILESCCOC(=O)[C@@H]1/C(=C/O)C(=O)c2cc(OC)c(OC)cc2[C@@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C24H26O8/c1-6-32-24(27)22-16(12-25)23(26)15-11-20(31-5)19(30-4)10-14(15)21(22)13-7-8-17(28-2)18(9-13)29-3/h7-12,21-22,25H,6H2,1-5H3/b16-12-/t21-,22+/m0/s1
InChIKeyOSEHBKAFOZEZCG-BUQGTCPTSA-N
XLogP3.67
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (1S,2S,3Z)-1-(3,4-dimethoxyphenyl)-3-(hydroxymethylidene)-6,7-dimethoxy-4-oxo-1,2-dihydronaphthalene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (4R,5S,6R)-4-(3,4-dimethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 7420374
ethyl 6,7-dimethoxy-3-methyl-4-oxo-1-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-naphthalene-2-carboxylate;sulfuric acid
CID 67913976
ethyl 7-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4062344
diethyl 2-(3,4-dimethoxyphenyl)-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate
CID 660852
ethyl (4S,5R,6R)-6-(3,4-dimethoxyphenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 42227822
diethyl (1S,2R,3R,4R,6E)-2-(3,4-dimethoxyphenyl)-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate
CID 98651869
ethyl 4-(2,5-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4749255
ethyl (4S,7S)-7-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6967612
[(7S,8R)-8-(3,4-dimethoxyphenyl)-6-methylidene-5-oxo-7,8-dihydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate
CID 101246080
diethyl (1S,2R,3S,4S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7079497
(E)-3-[(2S,3S)-3-ethoxycarbonyl-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
CID 101003422
(NZ)-N-[3-(3,4-dimethoxyphenyl)-5,6-dimethoxy-2-methyl-2,3-dihydroinden-1-ylidene]hydroxylamine
CID 45480891

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,3Z)-1-(3,4-dimethoxyphenyl)-3-(hydroxymethylidene)-6,7-dimethoxy-4-oxo-1,2-dihydronaphthalene-2-carboxylate?
The IUPAC name of ethyl (1S,2S,3Z)-1-(3,4-dimethoxyphenyl)-3-(hydroxymethylidene)-6,7-dimethoxy-4-oxo-1,2-dihydronaphthalene-2-carboxylate (CID 92537482) is ethyl (1S,2S,3Z)-1-(3,4-dimethoxyphenyl)-3-(hydroxymethylidene)-6,7-dimethoxy-4-oxo-1,2-dihydronaphthalene-2-carboxylate.
What is the SMILES notation for ethyl (1S,2S,3Z)-1-(3,4-dimethoxyphenyl)-3-(hydroxymethylidene)-6,7-dimethoxy-4-oxo-1,2-dihydronaphthalene-2-carboxylate?
The canonical SMILES for ethyl (1S,2S,3Z)-1-(3,4-dimethoxyphenyl)-3-(hydroxymethylidene)-6,7-dimethoxy-4-oxo-1,2-dihydronaphthalene-2-carboxylate is CCOC(=O)[C@@H]1/C(=C/O)C(=O)c2cc(OC)c(OC)cc2[C@@H]1c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl (1S,2S,3Z)-1-(3,4-dimethoxyphenyl)-3-(hydroxymethylidene)-6,7-dimethoxy-4-oxo-1,2-dihydronaphthalene-2-carboxylate?
The InChIKey is OSEHBKAFOZEZCG-BUQGTCPTSA-N. The full InChI is InChI=1S/C24H26O8/c1-6-32-24(27)22-16(12-25)23(26)15-11-20(31-5)19(30-4)10-14(15)21(22)13-7-8-17(28-2)18(9-13)29-3/h7-12,21-22,25H,6H2,1-5H3/b16-12-/t21-,22+/m0/s1.
What are the key properties of ethyl (1S,2S,3Z)-1-(3,4-dimethoxyphenyl)-3-(hydroxymethylidene)-6,7-dimethoxy-4-oxo-1,2-dihydronaphthalene-2-carboxylate?
ethyl (1S,2S,3Z)-1-(3,4-dimethoxyphenyl)-3-(hydroxymethylidene)-6,7-dimethoxy-4-oxo-1,2-dihydronaphthalene-2-carboxylate has a molecular weight of 442.46 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,3Z)-1-(3,4-dimethoxyphenyl)-3-(hydroxymethylidene)-6,7-dimethoxy-4-oxo-1,2-dihydronaphthalene-2-carboxylate is sourced from PubChem (CID 92537482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).