diethyl 6-[1-(2-ethylphenyl)propylidene]-5,7-dioxo-3-phenyl-1,4-dioxepane-2,2-dicarboxylate

C28H30O8 — CID 70415885

IUPACdiethyl 6-[1-(2-ethylphenyl)propylidene]-5,7-dioxo-3-phenyl-1,4-dioxepane-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)OC(=O)C(=C(CC)c2ccccc2CC)C(=O)OC1c1ccccc1
InChIInChI=1S/C28H30O8/c1-5-18-14-12-13-17-21(18)20(6-2)22-24(29)35-23(19-15-10-9-11-16-19)28(36-25(22)30,26(31)33-7-3)27(32)34-8-4/h9-17,23H,5-8H2,1-4H3
InChIKeyTVYNJWTUTWNVSI-UHFFFAOYSA-N
MW494.54 g/mol
LogP4.12
Rot. Bonds8

About diethyl 6-[1-(2-ethylphenyl)propylidene]-5,7-dioxo-3-phenyl-1,4-dioxepane-2,2-dicarboxylate

diethyl 6-[1-(2-ethylphenyl)propylidene]-5,7-dioxo-3-phenyl-1,4-dioxepane-2,2-dicarboxylate (PubChem CID 70415885) has the molecular formula C28H30O8 and a molecular weight of 494.54 g/mol. Its IUPAC name is diethyl 6-[1-(2-ethylphenyl)propylidene]-5,7-dioxo-3-phenyl-1,4-dioxepane-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 6-[1-(2-ethylphenyl)propylidene]-5,7-dioxo-3-phenyl-1,4-dioxepane-2,2-dicarboxylate
PubChem CID70415885
Molecular FormulaC28H30O8
Molecular Weight494.54 g/mol
Exact Mass494.19
IUPAC Namediethyl 6-[1-(2-ethylphenyl)propylidene]-5,7-dioxo-3-phenyl-1,4-dioxepane-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)OC(=O)C(=C(CC)c2ccccc2CC)C(=O)OC1c1ccccc1
InChIInChI=1S/C28H30O8/c1-5-18-14-12-13-17-21(18)20(6-2)22-24(29)35-23(19-15-10-9-11-16-19)28(36-25(22)30,26(31)33-7-3)27(32)34-8-4/h9-17,23H,5-8H2,1-4H3
InChIKeyTVYNJWTUTWNVSI-UHFFFAOYSA-N
XLogP4.12
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-methyl-3-phenylglycidate
CID 6501
Methyl 3-methyl-3-phenyloxirane-2-carboxylate
CID 228011
Ethyl 2-methyl-3-phenyloxirane-2-carboxylate
CID 12321596
Methyl 2-methyl-3-phenyloxirane-2-carboxylate
CID 12728521
Ethyl methylphenylglycidate, (E)-
CID 6993489
2-Oxiranecarboxylic acid, 2-ethyl-3-methyl-3-phenyl-, ethyl ester
CID 569008
Ethyl alpha-ethyl-beta-methyl-beta-phenylglycidate
CID 71587032
Ethyl 3,3-diphenyloxirane-2-carboxylate
CID 226164
2-Hydroxy-3-methoxy-3,3-diphenylpropanoic acid
CID 9881947
(S)-2-Hydroxy-3-methoxy-3,3-diphenylpropionic Acid
CID 15380898
2-Butoxyethyl 3-methyl-3-phenyloxirane-2-carboxylate
CID 304174
Propan-2-yl 3-methyl-3-phenyloxirane-2-carboxylate
CID 249271

Frequently Asked Questions

What is the IUPAC name of diethyl 6-[1-(2-ethylphenyl)propylidene]-5,7-dioxo-3-phenyl-1,4-dioxepane-2,2-dicarboxylate?
The IUPAC name of diethyl 6-[1-(2-ethylphenyl)propylidene]-5,7-dioxo-3-phenyl-1,4-dioxepane-2,2-dicarboxylate (CID 70415885) is diethyl 6-[1-(2-ethylphenyl)propylidene]-5,7-dioxo-3-phenyl-1,4-dioxepane-2,2-dicarboxylate.
What is the SMILES notation for diethyl 6-[1-(2-ethylphenyl)propylidene]-5,7-dioxo-3-phenyl-1,4-dioxepane-2,2-dicarboxylate?
The canonical SMILES for diethyl 6-[1-(2-ethylphenyl)propylidene]-5,7-dioxo-3-phenyl-1,4-dioxepane-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)OC(=O)C(=C(CC)c2ccccc2CC)C(=O)OC1c1ccccc1.
What is the InChIKey of diethyl 6-[1-(2-ethylphenyl)propylidene]-5,7-dioxo-3-phenyl-1,4-dioxepane-2,2-dicarboxylate?
The InChIKey is TVYNJWTUTWNVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O8/c1-5-18-14-12-13-17-21(18)20(6-2)22-24(29)35-23(19-15-10-9-11-16-19)28(36-25(22)30,26(31)33-7-3)27(32)34-8-4/h9-17,23H,5-8H2,1-4H3.
What are the key properties of diethyl 6-[1-(2-ethylphenyl)propylidene]-5,7-dioxo-3-phenyl-1,4-dioxepane-2,2-dicarboxylate?
diethyl 6-[1-(2-ethylphenyl)propylidene]-5,7-dioxo-3-phenyl-1,4-dioxepane-2,2-dicarboxylate has a molecular weight of 494.54 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 6-[1-(2-ethylphenyl)propylidene]-5,7-dioxo-3-phenyl-1,4-dioxepane-2,2-dicarboxylate is sourced from PubChem (CID 70415885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).