1-O-ethyl 4-O-[4-oxo-4-(2-phenylacetyl)oxybutyl] (Z)-but-2-enedioate

C18H20O7 — CID 87706271

IUPAC1-O-ethyl 4-O-[4-oxo-4-(2-phenylacetyl)oxybutyl] (Z)-but-2-enedioate
SMILESCCOC(=O)/C=C\C(=O)OCCCC(=O)OC(=O)Cc1ccccc1
InChIInChI=1S/C18H20O7/c1-2-23-15(19)10-11-16(20)24-12-6-9-17(21)25-18(22)13-14-7-4-3-5-8-14/h3-5,7-8,10-11H,2,6,9,12-13H2,1H3/b11-10-
InChIKeySQBJTVSAXGXOCQ-KHPPLWFESA-N
MW348.35 g/mol
LogP1.74
Rot. Bonds9

About 1-O-ethyl 4-O-[4-oxo-4-(2-phenylacetyl)oxybutyl] (Z)-but-2-enedioate

1-O-ethyl 4-O-[4-oxo-4-(2-phenylacetyl)oxybutyl] (Z)-but-2-enedioate (PubChem CID 87706271) has the molecular formula C18H20O7 and a molecular weight of 348.35 g/mol. Its IUPAC name is 1-O-ethyl 4-O-[4-oxo-4-(2-phenylacetyl)oxybutyl] (Z)-but-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-[4-oxo-4-(2-phenylacetyl)oxybutyl] (Z)-but-2-enedioate
PubChem CID87706271
Molecular FormulaC18H20O7
Molecular Weight348.35 g/mol
Exact Mass348.12
IUPAC Name1-O-ethyl 4-O-[4-oxo-4-(2-phenylacetyl)oxybutyl] (Z)-but-2-enedioate
SMILESCCOC(=O)/C=C\C(=O)OCCCC(=O)OC(=O)Cc1ccccc1
InChIInChI=1S/C18H20O7/c1-2-23-15(19)10-11-16(20)24-12-6-9-17(21)25-18(22)13-14-7-4-3-5-8-14/h3-5,7-8,10-11H,2,6,9,12-13H2,1H3/b11-10-
InChIKeySQBJTVSAXGXOCQ-KHPPLWFESA-N
XLogP1.74
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

1-O-methyl 4-O-[4-oxo-4-(2-phenylacetyl)oxybutyl] (E)-but-2-enedioate
CID 87706631
1-O-ethyl 4-O-[3-oxo-3-(3-phenylpropanoyloxy)propyl] but-2-enedioate
CID 173141148
1-O-ethyl 4-O-[3-[2-(4-methoxyphenyl)acetyl]oxy-3-oxopropyl] (Z)-but-2-enedioate
CID 87706842
1-O-ethyl 4-O-[4-(2-methoxyacetyl)oxy-4-oxobutyl] (Z)-but-2-enedioate
CID 87707274
(2-phenylacetyl) butanoate
CID 54432060
1-O-ethyl 4-O-[5-(2-hydroxyphenoxy)-5-oxopentyl] (Z)-but-2-enedioate
CID 69126349
ethyl 2-phenylacetate
CID 7590
(2-phenylacetyl) propanoate
CID 91029268
4-O-[5-[2-(2-bromophenyl)acetyl]oxy-5-oxopentyl] 1-O-methyl but-2-enedioate
CID 90749240
ethyl 2-phenylacetate;hydrate
CID 141257001
1-ethoxyethenyl 2-phenylacetate
CID 11264222
ethyl 3-benzyl-4-phenylbut-2-enoate
CID 10850364

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-[4-oxo-4-(2-phenylacetyl)oxybutyl] (Z)-but-2-enedioate?
The IUPAC name of 1-O-ethyl 4-O-[4-oxo-4-(2-phenylacetyl)oxybutyl] (Z)-but-2-enedioate (CID 87706271) is 1-O-ethyl 4-O-[4-oxo-4-(2-phenylacetyl)oxybutyl] (Z)-but-2-enedioate.
What is the SMILES notation for 1-O-ethyl 4-O-[4-oxo-4-(2-phenylacetyl)oxybutyl] (Z)-but-2-enedioate?
The canonical SMILES for 1-O-ethyl 4-O-[4-oxo-4-(2-phenylacetyl)oxybutyl] (Z)-but-2-enedioate is CCOC(=O)/C=C\C(=O)OCCCC(=O)OC(=O)Cc1ccccc1.
What is the InChIKey of 1-O-ethyl 4-O-[4-oxo-4-(2-phenylacetyl)oxybutyl] (Z)-but-2-enedioate?
The InChIKey is SQBJTVSAXGXOCQ-KHPPLWFESA-N. The full InChI is InChI=1S/C18H20O7/c1-2-23-15(19)10-11-16(20)24-12-6-9-17(21)25-18(22)13-14-7-4-3-5-8-14/h3-5,7-8,10-11H,2,6,9,12-13H2,1H3/b11-10-.
What are the key properties of 1-O-ethyl 4-O-[4-oxo-4-(2-phenylacetyl)oxybutyl] (Z)-but-2-enedioate?
1-O-ethyl 4-O-[4-oxo-4-(2-phenylacetyl)oxybutyl] (Z)-but-2-enedioate has a molecular weight of 348.35 g/mol, XLogP of 1.74, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-[4-oxo-4-(2-phenylacetyl)oxybutyl] (Z)-but-2-enedioate is sourced from PubChem (CID 87706271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).