2-[2-(2-oxo-2-phenylacetyl)oxyethoxy]ethyl (3E)-3-ethenyl-2-oxohexa-3,5-dienoate

C20H20O7 — CID 143834320

IUPAC2-[2-(2-oxo-2-phenylacetyl)oxyethoxy]ethyl (3E)-3-ethenyl-2-oxohexa-3,5-dienoate
SMILESC=C/C=C(\C=C)C(=O)C(=O)OCCOCCOC(=O)C(=O)c1ccccc1
InChIInChI=1S/C20H20O7/c1-3-8-15(4-2)17(21)19(23)26-13-11-25-12-14-27-20(24)18(22)16-9-6-5-7-10-16/h3-10H,1-2,11-14H2/b15-8+
InChIKeyIGQBKIBPOQGRBF-OVCLIPMQSA-N
MW372.37 g/mol
LogP1.84
Rot. Bonds12

About 2-[2-(2-oxo-2-phenylacetyl)oxyethoxy]ethyl (3E)-3-ethenyl-2-oxohexa-3,5-dienoate

2-[2-(2-oxo-2-phenylacetyl)oxyethoxy]ethyl (3E)-3-ethenyl-2-oxohexa-3,5-dienoate (PubChem CID 143834320) has the molecular formula C20H20O7 and a molecular weight of 372.37 g/mol. Its IUPAC name is 2-[2-(2-oxo-2-phenylacetyl)oxyethoxy]ethyl (3E)-3-ethenyl-2-oxohexa-3,5-dienoate.

Molecular Properties

Compound Name2-[2-(2-oxo-2-phenylacetyl)oxyethoxy]ethyl (3E)-3-ethenyl-2-oxohexa-3,5-dienoate
PubChem CID143834320
Molecular FormulaC20H20O7
Molecular Weight372.37 g/mol
Exact Mass372.12
IUPAC Name2-[2-(2-oxo-2-phenylacetyl)oxyethoxy]ethyl (3E)-3-ethenyl-2-oxohexa-3,5-dienoate
SMILESC=C/C=C(\C=C)C(=O)C(=O)OCCOCCOC(=O)C(=O)c1ccccc1
InChIInChI=1S/C20H20O7/c1-3-8-15(4-2)17(21)19(23)26-13-11-25-12-14-27-20(24)18(22)16-9-6-5-7-10-16/h3-10H,1-2,11-14H2/b15-8+
InChIKeyIGQBKIBPOQGRBF-OVCLIPMQSA-N
XLogP1.84
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-(2-oxo-2-phenylacetyl)oxypropyl 2-oxo-2-phenylacetate
CID 71201170
benzyl (2E)-2-ethenylpenta-2,4-dienoate
CID 145309058
ethenoxymethyl 2-oxo-2-phenylacetate
CID 89488729
(2Z)-2-benzoylpenta-2,4-dienethial
CID 146179532
[(3E)-3-ethenylhexa-1,3,5-trien-2-yl] benzoate
CID 143295221
4-O-[2-[2-[4-[2-(2-benzoyloxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-[2-(2-benzoyloxyethoxy)ethyl] benzene-1,4-dicarboxylate
CID 140775002
ethyl 2-oxo-2-phenylacetate
CID 15349
2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate;prop-1-en-2-ylbenzene
CID 67914765
(2E)-2-methyl-1-phenylpenta-2,4-dien-1-one
CID 134395022
methyl 2-phenylpenta-2,4-dienoate
CID 73023142
methyl (2E)-2-phenylpenta-2,4-dienoate
CID 102389363
azane;3-chloroprop-1-ene;1,2-diphenylethane-1,2-dione
CID 70188941

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-oxo-2-phenylacetyl)oxyethoxy]ethyl (3E)-3-ethenyl-2-oxohexa-3,5-dienoate?
The IUPAC name of 2-[2-(2-oxo-2-phenylacetyl)oxyethoxy]ethyl (3E)-3-ethenyl-2-oxohexa-3,5-dienoate (CID 143834320) is 2-[2-(2-oxo-2-phenylacetyl)oxyethoxy]ethyl (3E)-3-ethenyl-2-oxohexa-3,5-dienoate.
What is the SMILES notation for 2-[2-(2-oxo-2-phenylacetyl)oxyethoxy]ethyl (3E)-3-ethenyl-2-oxohexa-3,5-dienoate?
The canonical SMILES for 2-[2-(2-oxo-2-phenylacetyl)oxyethoxy]ethyl (3E)-3-ethenyl-2-oxohexa-3,5-dienoate is C=C/C=C(\C=C)C(=O)C(=O)OCCOCCOC(=O)C(=O)c1ccccc1.
What is the InChIKey of 2-[2-(2-oxo-2-phenylacetyl)oxyethoxy]ethyl (3E)-3-ethenyl-2-oxohexa-3,5-dienoate?
The InChIKey is IGQBKIBPOQGRBF-OVCLIPMQSA-N. The full InChI is InChI=1S/C20H20O7/c1-3-8-15(4-2)17(21)19(23)26-13-11-25-12-14-27-20(24)18(22)16-9-6-5-7-10-16/h3-10H,1-2,11-14H2/b15-8+.
What are the key properties of 2-[2-(2-oxo-2-phenylacetyl)oxyethoxy]ethyl (3E)-3-ethenyl-2-oxohexa-3,5-dienoate?
2-[2-(2-oxo-2-phenylacetyl)oxyethoxy]ethyl (3E)-3-ethenyl-2-oxohexa-3,5-dienoate has a molecular weight of 372.37 g/mol, XLogP of 1.84, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-oxo-2-phenylacetyl)oxyethoxy]ethyl (3E)-3-ethenyl-2-oxohexa-3,5-dienoate is sourced from PubChem (CID 143834320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).