4-O-(1-acetyloxy-1-oxo-3-phenylpropan-2-yl) 1-O-ethyl (Z)-but-2-enedioate

C17H18O7 — CID 87707085

IUPAC4-O-(1-acetyloxy-1-oxo-3-phenylpropan-2-yl) 1-O-ethyl (Z)-but-2-enedioate
SMILESCCOC(=O)/C=C\C(=O)OC(Cc1ccccc1)C(=O)OC(C)=O
InChIInChI=1S/C17H18O7/c1-3-22-15(19)9-10-16(20)24-14(17(21)23-12(2)18)11-13-7-5-4-6-8-13/h4-10,14H,3,11H2,1-2H3/b10-9-
InChIKeyVMWDPTGWARJQPJ-KTKRTIGZSA-N
MW334.32 g/mol
LogP1.35
Rot. Bonds7

About 4-O-(1-acetyloxy-1-oxo-3-phenylpropan-2-yl) 1-O-ethyl (Z)-but-2-enedioate

4-O-(1-acetyloxy-1-oxo-3-phenylpropan-2-yl) 1-O-ethyl (Z)-but-2-enedioate (PubChem CID 87707085) has the molecular formula C17H18O7 and a molecular weight of 334.32 g/mol. Its IUPAC name is 4-O-(1-acetyloxy-1-oxo-3-phenylpropan-2-yl) 1-O-ethyl (Z)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(1-acetyloxy-1-oxo-3-phenylpropan-2-yl) 1-O-ethyl (Z)-but-2-enedioate
PubChem CID87707085
Molecular FormulaC17H18O7
Molecular Weight334.32 g/mol
Exact Mass334.11
IUPAC Name4-O-(1-acetyloxy-1-oxo-3-phenylpropan-2-yl) 1-O-ethyl (Z)-but-2-enedioate
SMILESCCOC(=O)/C=C\C(=O)OC(Cc1ccccc1)C(=O)OC(C)=O
InChIInChI=1S/C17H18O7/c1-3-22-15(19)9-10-16(20)24-14(17(21)23-12(2)18)11-13-7-5-4-6-8-13/h4-10,14H,3,11H2,1-2H3/b10-9-
InChIKeyVMWDPTGWARJQPJ-KTKRTIGZSA-N
XLogP1.35
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 51.35
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-(2-acetyloxy-2-oxo-1-phenylethyl) 1-O-ethyl (E)-but-2-enedioate
CID 87706811
4-O-(1-acetyloxy-1,3-dioxo-3-phenylpropan-2-yl) 1-O-ethyl but-2-enedioate
CID 173141247
4-O-(2-acetyloxy-1-bromo-2-oxoethyl) 1-O-ethyl (Z)-but-2-enedioate
CID 87705988
ethyl (E,4R,5R)-4-benzyl-5-hydroxy-6-oxohept-2-enoate
CID 102450906
ethyl 3-phenyl-2-(2-phenylacetyl)oxypropanoate
CID 134972816
carbamoyl 2-carbamoyloxy-3-phenylpropanoate
CID 158081056
4-O-(1-acetyloxy-3-bromo-1,3-dioxopropan-2-yl) 1-O-ethyl but-2-enedioate
CID 173141072
1-O-ethyl 4-O-[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] (E)-but-2-enedioate
CID 9015550
(3R)-3-benzyl-4-ethoxy-4-oxobutanoic acid
CID 15021598
ethyl (Z)-3,5-dimethyl-6-phenylhex-2-enoate
CID 142907956
1-O-methyl 4-O-[1-oxo-1-(2-phenylacetyl)oxypentan-2-yl] (Z)-but-2-enedioate
CID 87705926
ethane;(3-oxo-1-phenylbutan-2-yl) acetate
CID 143592709

Frequently Asked Questions

What is the IUPAC name of 4-O-(1-acetyloxy-1-oxo-3-phenylpropan-2-yl) 1-O-ethyl (Z)-but-2-enedioate?
The IUPAC name of 4-O-(1-acetyloxy-1-oxo-3-phenylpropan-2-yl) 1-O-ethyl (Z)-but-2-enedioate (CID 87707085) is 4-O-(1-acetyloxy-1-oxo-3-phenylpropan-2-yl) 1-O-ethyl (Z)-but-2-enedioate.
What is the SMILES notation for 4-O-(1-acetyloxy-1-oxo-3-phenylpropan-2-yl) 1-O-ethyl (Z)-but-2-enedioate?
The canonical SMILES for 4-O-(1-acetyloxy-1-oxo-3-phenylpropan-2-yl) 1-O-ethyl (Z)-but-2-enedioate is CCOC(=O)/C=C\C(=O)OC(Cc1ccccc1)C(=O)OC(C)=O.
What is the InChIKey of 4-O-(1-acetyloxy-1-oxo-3-phenylpropan-2-yl) 1-O-ethyl (Z)-but-2-enedioate?
The InChIKey is VMWDPTGWARJQPJ-KTKRTIGZSA-N. The full InChI is InChI=1S/C17H18O7/c1-3-22-15(19)9-10-16(20)24-14(17(21)23-12(2)18)11-13-7-5-4-6-8-13/h4-10,14H,3,11H2,1-2H3/b10-9-.
What are the key properties of 4-O-(1-acetyloxy-1-oxo-3-phenylpropan-2-yl) 1-O-ethyl (Z)-but-2-enedioate?
4-O-(1-acetyloxy-1-oxo-3-phenylpropan-2-yl) 1-O-ethyl (Z)-but-2-enedioate has a molecular weight of 334.32 g/mol, XLogP of 1.35, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(1-acetyloxy-1-oxo-3-phenylpropan-2-yl) 1-O-ethyl (Z)-but-2-enedioate is sourced from PubChem (CID 87707085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).