4-O-(1-acetyloxy-1,3-dioxo-3-phenylpropan-2-yl) 1-O-ethyl but-2-enedioate

C17H16O8 — CID 173141247

IUPAC4-O-(1-acetyloxy-1,3-dioxo-3-phenylpropan-2-yl) 1-O-ethyl but-2-enedioate
SMILESCCOC(=O)C=CC(=O)OC(C(=O)OC(C)=O)C(=O)c1ccccc1
InChIInChI=1S/C17H16O8/c1-3-23-13(19)9-10-14(20)25-16(17(22)24-11(2)18)15(21)12-7-5-4-6-8-12/h4-10,16H,3H2,1-2H3
InChIKeyIAGRRHSGEZULSB-UHFFFAOYSA-N
MW348.31 g/mol
LogP0.99
Rot. Bonds7

About 4-O-(1-acetyloxy-1,3-dioxo-3-phenylpropan-2-yl) 1-O-ethyl but-2-enedioate

4-O-(1-acetyloxy-1,3-dioxo-3-phenylpropan-2-yl) 1-O-ethyl but-2-enedioate (PubChem CID 173141247) has the molecular formula C17H16O8 and a molecular weight of 348.31 g/mol. Its IUPAC name is 4-O-(1-acetyloxy-1,3-dioxo-3-phenylpropan-2-yl) 1-O-ethyl but-2-enedioate.

Molecular Properties

Compound Name4-O-(1-acetyloxy-1,3-dioxo-3-phenylpropan-2-yl) 1-O-ethyl but-2-enedioate
PubChem CID173141247
Molecular FormulaC17H16O8
Molecular Weight348.31 g/mol
Exact Mass348.08
IUPAC Name4-O-(1-acetyloxy-1,3-dioxo-3-phenylpropan-2-yl) 1-O-ethyl but-2-enedioate
SMILESCCOC(=O)C=CC(=O)OC(C(=O)OC(C)=O)C(=O)c1ccccc1
InChIInChI=1S/C17H16O8/c1-3-23-13(19)9-10-14(20)25-16(17(22)24-11(2)18)15(21)12-7-5-4-6-8-12/h4-10,16H,3H2,1-2H3
InChIKeyIAGRRHSGEZULSB-UHFFFAOYSA-N
XLogP0.99
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 50.99
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'}

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Related Compounds

4-O-(2-acetyloxy-2-oxo-1-phenylethyl) 1-O-ethyl (E)-but-2-enedioate
CID 87706811
4-O-(1-acetyloxy-1-oxo-3-phenylpropan-2-yl) 1-O-ethyl (Z)-but-2-enedioate
CID 87707085
4-O-(1-acetyloxy-3-bromo-1,3-dioxopropan-2-yl) 1-O-ethyl but-2-enedioate
CID 173141072
4-O-(2-acetyloxy-1-bromo-2-oxoethyl) 1-O-ethyl (Z)-but-2-enedioate
CID 87705988
ethyl (E)-5-hydroxy-6-oxo-6-phenylhex-2-enoate
CID 11644472
diethyl (2E,6E,10E)-4,9-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-5,8-diphenyldodeca-2,4,6,8,10-pentaenedioate
CID 138972057
diethyl (E,4Z)-4-(1-phenylethylidene)pent-2-enedioate
CID 164511312
4-O-(1-acetyloxy-3-benzoyl-3-methyl-1,4-dioxo-4-phenylbutan-2-yl) 1-O-methyl but-2-enedioate
CID 173141194
ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
CID 163289975
ethyl (2Z,4E,6E)-4-chloro-6-methyl-8-phenylnona-2,4,6,8-tetraenoate
CID 155034421
[(E)-3-ethoxy-3-oxoprop-1-enyl]-triphenylphosphanium
CID 59950522
[1-(3-methylphenyl)-1,3-dioxo-3-phenylpropan-2-yl] acetate
CID 71400570

Frequently Asked Questions

What is the IUPAC name of 4-O-(1-acetyloxy-1,3-dioxo-3-phenylpropan-2-yl) 1-O-ethyl but-2-enedioate?
The IUPAC name of 4-O-(1-acetyloxy-1,3-dioxo-3-phenylpropan-2-yl) 1-O-ethyl but-2-enedioate (CID 173141247) is 4-O-(1-acetyloxy-1,3-dioxo-3-phenylpropan-2-yl) 1-O-ethyl but-2-enedioate.
What is the SMILES notation for 4-O-(1-acetyloxy-1,3-dioxo-3-phenylpropan-2-yl) 1-O-ethyl but-2-enedioate?
The canonical SMILES for 4-O-(1-acetyloxy-1,3-dioxo-3-phenylpropan-2-yl) 1-O-ethyl but-2-enedioate is CCOC(=O)C=CC(=O)OC(C(=O)OC(C)=O)C(=O)c1ccccc1.
What is the InChIKey of 4-O-(1-acetyloxy-1,3-dioxo-3-phenylpropan-2-yl) 1-O-ethyl but-2-enedioate?
The InChIKey is IAGRRHSGEZULSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O8/c1-3-23-13(19)9-10-14(20)25-16(17(22)24-11(2)18)15(21)12-7-5-4-6-8-12/h4-10,16H,3H2,1-2H3.
What are the key properties of 4-O-(1-acetyloxy-1,3-dioxo-3-phenylpropan-2-yl) 1-O-ethyl but-2-enedioate?
4-O-(1-acetyloxy-1,3-dioxo-3-phenylpropan-2-yl) 1-O-ethyl but-2-enedioate has a molecular weight of 348.31 g/mol, XLogP of 0.99, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(1-acetyloxy-1,3-dioxo-3-phenylpropan-2-yl) 1-O-ethyl but-2-enedioate is sourced from PubChem (CID 173141247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).