ethyl 2-[6-(2-ethoxy-2-oxoacetyl)-1,6-dihydroxy-4-phenylcyclohexa-2,4-dien-1-yl]-2-oxoacetate

C20H20O8 — CID 154191057

IUPACethyl 2-[6-(2-ethoxy-2-oxoacetyl)-1,6-dihydroxy-4-phenylcyclohexa-2,4-dien-1-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)C1(O)C=CC(c2ccccc2)=CC1(O)C(=O)C(=O)OCC
InChIInChI=1S/C20H20O8/c1-3-27-17(23)15(21)19(25)11-10-14(13-8-6-5-7-9-13)12-20(19,26)16(22)18(24)28-4-2/h5-12,25-26H,3-4H2,1-2H3
InChIKeyCIXSRQYSCVJQBI-UHFFFAOYSA-N
MW388.37 g/mol
LogP0.37
Rot. Bonds7

About ethyl 2-[6-(2-ethoxy-2-oxoacetyl)-1,6-dihydroxy-4-phenylcyclohexa-2,4-dien-1-yl]-2-oxoacetate

ethyl 2-[6-(2-ethoxy-2-oxoacetyl)-1,6-dihydroxy-4-phenylcyclohexa-2,4-dien-1-yl]-2-oxoacetate (PubChem CID 154191057) has the molecular formula C20H20O8 and a molecular weight of 388.37 g/mol. Its IUPAC name is ethyl 2-[6-(2-ethoxy-2-oxoacetyl)-1,6-dihydroxy-4-phenylcyclohexa-2,4-dien-1-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[6-(2-ethoxy-2-oxoacetyl)-1,6-dihydroxy-4-phenylcyclohexa-2,4-dien-1-yl]-2-oxoacetate
PubChem CID154191057
Molecular FormulaC20H20O8
Molecular Weight388.37 g/mol
Exact Mass388.12
IUPAC Nameethyl 2-[6-(2-ethoxy-2-oxoacetyl)-1,6-dihydroxy-4-phenylcyclohexa-2,4-dien-1-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)C1(O)C=CC(c2ccccc2)=CC1(O)C(=O)C(=O)OCC
InChIInChI=1S/C20H20O8/c1-3-27-17(23)15(21)19(25)11-10-14(13-8-6-5-7-9-13)12-20(19,26)16(22)18(24)28-4-2/h5-12,25-26H,3-4H2,1-2H3
InChIKeyCIXSRQYSCVJQBI-UHFFFAOYSA-N
XLogP0.37
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[6-(2-ethoxy-2-oxoacetyl)-1,6-dihydroxy-4-phenylcyclohexa-2,4-dien-1-yl]-2-oxoacetate with MolForge

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Related Compounds

ethyl 1-acetyl-4-phenylcyclohexa-2,4-diene-1-carboxylate
CID 154480579
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl 5-(2-ethoxy-2-oxoacetyl)-2,4,6-triphenyltriazine-5-carboxylate
CID 14812293
diethyl oxalate;N-phenylaniline
CID 174415380
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl 2-oxo-2-(3-phenylphenyl)acetate
CID 42639767
1,6-difluoro-6-methyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 170991641
ethyl 2-methylsulfanyl-3-phenylprop-2-enoate
CID 71381071
ethyl (Z)-3-hydroxy-2-phenylprop-2-enoate
CID 12898650
ethyl acetate;1-methyl-4-phenylbenzene
CID 54016895
ethyl 2-triphenylstannylacetate
CID 4138734
(Z)-2-ethoxycarbonyl-3-phenylprop-2-enoic acid
CID 643851

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(2-ethoxy-2-oxoacetyl)-1,6-dihydroxy-4-phenylcyclohexa-2,4-dien-1-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[6-(2-ethoxy-2-oxoacetyl)-1,6-dihydroxy-4-phenylcyclohexa-2,4-dien-1-yl]-2-oxoacetate (CID 154191057) is ethyl 2-[6-(2-ethoxy-2-oxoacetyl)-1,6-dihydroxy-4-phenylcyclohexa-2,4-dien-1-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[6-(2-ethoxy-2-oxoacetyl)-1,6-dihydroxy-4-phenylcyclohexa-2,4-dien-1-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[6-(2-ethoxy-2-oxoacetyl)-1,6-dihydroxy-4-phenylcyclohexa-2,4-dien-1-yl]-2-oxoacetate is CCOC(=O)C(=O)C1(O)C=CC(c2ccccc2)=CC1(O)C(=O)C(=O)OCC.
What is the InChIKey of ethyl 2-[6-(2-ethoxy-2-oxoacetyl)-1,6-dihydroxy-4-phenylcyclohexa-2,4-dien-1-yl]-2-oxoacetate?
The InChIKey is CIXSRQYSCVJQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O8/c1-3-27-17(23)15(21)19(25)11-10-14(13-8-6-5-7-9-13)12-20(19,26)16(22)18(24)28-4-2/h5-12,25-26H,3-4H2,1-2H3.
What are the key properties of ethyl 2-[6-(2-ethoxy-2-oxoacetyl)-1,6-dihydroxy-4-phenylcyclohexa-2,4-dien-1-yl]-2-oxoacetate?
ethyl 2-[6-(2-ethoxy-2-oxoacetyl)-1,6-dihydroxy-4-phenylcyclohexa-2,4-dien-1-yl]-2-oxoacetate has a molecular weight of 388.37 g/mol, XLogP of 0.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(2-ethoxy-2-oxoacetyl)-1,6-dihydroxy-4-phenylcyclohexa-2,4-dien-1-yl]-2-oxoacetate is sourced from PubChem (CID 154191057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).