4-O-(2-acetyloxy-2-oxo-1-phenylethyl) 1-O-ethyl (E)-but-2-enedioate

C16H16O7 — CID 87706811

IUPAC4-O-(2-acetyloxy-2-oxo-1-phenylethyl) 1-O-ethyl (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OC(C(=O)OC(C)=O)c1ccccc1
InChIInChI=1S/C16H16O7/c1-3-21-13(18)9-10-14(19)23-15(16(20)22-11(2)17)12-7-5-4-6-8-12/h4-10,15H,3H2,1-2H3/b10-9+
InChIKeyCCVNHWBHBACYOT-MDZDMXLPSA-N
MW320.30 g/mol
LogP1.48
Rot. Bonds6

About 4-O-(2-acetyloxy-2-oxo-1-phenylethyl) 1-O-ethyl (E)-but-2-enedioate

4-O-(2-acetyloxy-2-oxo-1-phenylethyl) 1-O-ethyl (E)-but-2-enedioate (PubChem CID 87706811) has the molecular formula C16H16O7 and a molecular weight of 320.30 g/mol. Its IUPAC name is 4-O-(2-acetyloxy-2-oxo-1-phenylethyl) 1-O-ethyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(2-acetyloxy-2-oxo-1-phenylethyl) 1-O-ethyl (E)-but-2-enedioate
PubChem CID87706811
Molecular FormulaC16H16O7
Molecular Weight320.30 g/mol
Exact Mass320.09
IUPAC Name4-O-(2-acetyloxy-2-oxo-1-phenylethyl) 1-O-ethyl (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OC(C(=O)OC(C)=O)c1ccccc1
InChIInChI=1S/C16H16O7/c1-3-21-13(18)9-10-14(19)23-15(16(20)22-11(2)17)12-7-5-4-6-8-12/h4-10,15H,3H2,1-2H3/b10-9+
InChIKeyCCVNHWBHBACYOT-MDZDMXLPSA-N
XLogP1.48
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(1-acetyloxy-1,3-dioxo-3-phenylpropan-2-yl) 1-O-ethyl but-2-enedioate
CID 173141247
4-O-(1-acetyloxy-1-oxo-3-phenylpropan-2-yl) 1-O-ethyl (Z)-but-2-enedioate
CID 87707085
acetyl (2R)-2-acetyloxy-2-phenylacetate
CID 57080873
4-O-(2-acetyloxy-1-bromo-2-oxoethyl) 1-O-ethyl (Z)-but-2-enedioate
CID 87705988
1-O-ethyl 4-O-[(2R)-2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate
CID 126492381
4-O-(1-acetyloxy-3-bromo-1,3-dioxopropan-2-yl) 1-O-ethyl but-2-enedioate
CID 173141072
ethyl (E,5S)-5-amino-5-phenylpent-2-enoate
CID 134945701
ethyl (E)-6-bromo-4-phenylhex-2-enoate
CID 102293722
ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
CID 163289975
ethyl (2S)-2-[(1S)-2-ethoxy-2-oxo-1-phenylethoxy]-2-phenylacetate
CID 129391195
[(E)-3-ethoxy-3-oxoprop-1-enyl]-triphenylphosphanium
CID 59950522
ethyl (E)-4-(1-benzhydrylazetidin-3-ylidene)but-2-enoate
CID 86609282

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-acetyloxy-2-oxo-1-phenylethyl) 1-O-ethyl (E)-but-2-enedioate?
The IUPAC name of 4-O-(2-acetyloxy-2-oxo-1-phenylethyl) 1-O-ethyl (E)-but-2-enedioate (CID 87706811) is 4-O-(2-acetyloxy-2-oxo-1-phenylethyl) 1-O-ethyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(2-acetyloxy-2-oxo-1-phenylethyl) 1-O-ethyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-(2-acetyloxy-2-oxo-1-phenylethyl) 1-O-ethyl (E)-but-2-enedioate is CCOC(=O)/C=C/C(=O)OC(C(=O)OC(C)=O)c1ccccc1.
What is the InChIKey of 4-O-(2-acetyloxy-2-oxo-1-phenylethyl) 1-O-ethyl (E)-but-2-enedioate?
The InChIKey is CCVNHWBHBACYOT-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H16O7/c1-3-21-13(18)9-10-14(19)23-15(16(20)22-11(2)17)12-7-5-4-6-8-12/h4-10,15H,3H2,1-2H3/b10-9+.
What are the key properties of 4-O-(2-acetyloxy-2-oxo-1-phenylethyl) 1-O-ethyl (E)-but-2-enedioate?
4-O-(2-acetyloxy-2-oxo-1-phenylethyl) 1-O-ethyl (E)-but-2-enedioate has a molecular weight of 320.30 g/mol, XLogP of 1.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-acetyloxy-2-oxo-1-phenylethyl) 1-O-ethyl (E)-but-2-enedioate is sourced from PubChem (CID 87706811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).