ethyl 4-(2-hydroxy-4,5-dimethoxyphenyl)-6-naphthalen-2-yl-2-oxocyclohex-3-ene-1-carboxylate

C27H26O6 — CID 151398790

IUPACethyl 4-(2-hydroxy-4,5-dimethoxyphenyl)-6-naphthalen-2-yl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2cc(OC)c(OC)cc2O)CC1c1ccc2ccccc2c1
InChIInChI=1S/C27H26O6/c1-4-33-27(30)26-21(18-10-9-16-7-5-6-8-17(16)11-18)12-19(13-23(26)29)20-14-24(31-2)25(32-3)15-22(20)28/h5-11,13-15,21,26,28H,4,12H2,1-3H3
InChIKeyOWANYXOCIDJHMQ-UHFFFAOYSA-N
MW446.50 g/mol
LogP4.88
Rot. Bonds6

About ethyl 4-(2-hydroxy-4,5-dimethoxyphenyl)-6-naphthalen-2-yl-2-oxocyclohex-3-ene-1-carboxylate

ethyl 4-(2-hydroxy-4,5-dimethoxyphenyl)-6-naphthalen-2-yl-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 151398790) has the molecular formula C27H26O6 and a molecular weight of 446.50 g/mol. Its IUPAC name is ethyl 4-(2-hydroxy-4,5-dimethoxyphenyl)-6-naphthalen-2-yl-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-hydroxy-4,5-dimethoxyphenyl)-6-naphthalen-2-yl-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID151398790
Molecular FormulaC27H26O6
Molecular Weight446.50 g/mol
Exact Mass446.17
IUPAC Nameethyl 4-(2-hydroxy-4,5-dimethoxyphenyl)-6-naphthalen-2-yl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2cc(OC)c(OC)cc2O)CC1c1ccc2ccccc2c1
InChIInChI=1S/C27H26O6/c1-4-33-27(30)26-21(18-10-9-16-7-5-6-8-17(16)11-18)12-19(13-23(26)29)20-14-24(31-2)25(32-3)15-22(20)28/h5-11,13-15,21,26,28H,4,12H2,1-3H3
InChIKeyOWANYXOCIDJHMQ-UHFFFAOYSA-N
XLogP4.88
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 4-(2-hydroxy-4,5-dimethoxyphenyl)-6-naphthalen-2-yl-2-oxocyclohex-3-ene-1-carboxylate with MolForge

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Related Compounds

ethyl (1R,6R)-4-(2-methoxyphenyl)-6-(3-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 124846593
ethyl (1S,6R)-6-(4-fluorophenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99801496
ethyl (1S,6R)-6-(4-ethylphenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99802055
ethyl (1S,6R)-6-(3-fluorophenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99801492
ethyl 6-(3-chloro-4-fluorophenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 132587452
ethyl (1R,6S)-6-(4-methoxyphenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate;ethyl (1S,6R)-6-(4-methoxyphenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate
CID 139084600
ethyl (1S,6S)-6-(3-methoxyphenyl)-4-(2-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 124847248
ethyl 4,6-bis(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 91653457
ethyl 2-oxo-4-phenyl-6-(3,4,5-trimethoxyphenyl)cyclohex-3-ene-1-carboxylate
CID 71570355
ethyl (1S,6S)-4-(3,5-dimethoxyphenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 99798646
ethyl (1R,6R)-6-(4-methoxyphenyl)-4-(3-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99798543
ethyl 4-(2-hydroxyphenyl)-6-naphthalen-1-yl-2-oxocyclohex-3-ene-1-carboxylate
CID 150005395

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-hydroxy-4,5-dimethoxyphenyl)-6-naphthalen-2-yl-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 4-(2-hydroxy-4,5-dimethoxyphenyl)-6-naphthalen-2-yl-2-oxocyclohex-3-ene-1-carboxylate (CID 151398790) is ethyl 4-(2-hydroxy-4,5-dimethoxyphenyl)-6-naphthalen-2-yl-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 4-(2-hydroxy-4,5-dimethoxyphenyl)-6-naphthalen-2-yl-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 4-(2-hydroxy-4,5-dimethoxyphenyl)-6-naphthalen-2-yl-2-oxocyclohex-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C=C(c2cc(OC)c(OC)cc2O)CC1c1ccc2ccccc2c1.
What is the InChIKey of ethyl 4-(2-hydroxy-4,5-dimethoxyphenyl)-6-naphthalen-2-yl-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is OWANYXOCIDJHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O6/c1-4-33-27(30)26-21(18-10-9-16-7-5-6-8-17(16)11-18)12-19(13-23(26)29)20-14-24(31-2)25(32-3)15-22(20)28/h5-11,13-15,21,26,28H,4,12H2,1-3H3.
What are the key properties of ethyl 4-(2-hydroxy-4,5-dimethoxyphenyl)-6-naphthalen-2-yl-2-oxocyclohex-3-ene-1-carboxylate?
ethyl 4-(2-hydroxy-4,5-dimethoxyphenyl)-6-naphthalen-2-yl-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 446.50 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-hydroxy-4,5-dimethoxyphenyl)-6-naphthalen-2-yl-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 151398790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).