1-O-ethyl 4-O-[3-oxo-3-(3-phenylpropanoyloxy)propyl] but-2-enedioate

C18H20O7 — CID 173141148

IUPAC1-O-ethyl 4-O-[3-oxo-3-(3-phenylpropanoyloxy)propyl] but-2-enedioate
SMILESCCOC(=O)C=CC(=O)OCCC(=O)OC(=O)CCc1ccccc1
InChIInChI=1S/C18H20O7/c1-2-23-15(19)10-11-16(20)24-13-12-18(22)25-17(21)9-8-14-6-4-3-5-7-14/h3-7,10-11H,2,8-9,12-13H2,1H3
InChIKeyWAXBWNWMNNCMLH-UHFFFAOYSA-N
MW348.35 g/mol
LogP1.74
Rot. Bonds9

About 1-O-ethyl 4-O-[3-oxo-3-(3-phenylpropanoyloxy)propyl] but-2-enedioate

1-O-ethyl 4-O-[3-oxo-3-(3-phenylpropanoyloxy)propyl] but-2-enedioate (PubChem CID 173141148) has the molecular formula C18H20O7 and a molecular weight of 348.35 g/mol. Its IUPAC name is 1-O-ethyl 4-O-[3-oxo-3-(3-phenylpropanoyloxy)propyl] but-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-[3-oxo-3-(3-phenylpropanoyloxy)propyl] but-2-enedioate
PubChem CID173141148
Molecular FormulaC18H20O7
Molecular Weight348.35 g/mol
Exact Mass348.12
IUPAC Name1-O-ethyl 4-O-[3-oxo-3-(3-phenylpropanoyloxy)propyl] but-2-enedioate
SMILESCCOC(=O)C=CC(=O)OCCC(=O)OC(=O)CCc1ccccc1
InChIInChI=1S/C18H20O7/c1-2-23-15(19)10-11-16(20)24-13-12-18(22)25-17(21)9-8-14-6-4-3-5-7-14/h3-7,10-11H,2,8-9,12-13H2,1H3
InChIKeyWAXBWNWMNNCMLH-UHFFFAOYSA-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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-O-ethyl 4-O-[4-oxo-4-(2-phenylacetyl)oxybutyl] (Z)-but-2-enedioate
CID 87706271
propanoyl 3-phenylpropanoate
CID 19437711
3-phenylpropanoyl 3-phenylpropanoate
CID 13024780
1-O-ethyl 4-O-[3-[2-(4-methoxyphenyl)acetyl]oxy-3-oxopropyl] (Z)-but-2-enedioate
CID 87706842
ethyl 3-phenylpropanoate;propanal
CID 90891703
3-ethoxycarbonyl-5-phenylpent-2-enoic acid
CID 54034231
1-O-methyl 4-O-[4-oxo-4-(2-phenylacetyl)oxybutyl] (E)-but-2-enedioate
CID 87706631
carbamoyl 3-phenylpropanoate
CID 56614916
1-O-octyl 4-O-(3-phenylpropyl) (E)-but-2-enedioate
CID 91710158
ethyl (2E,4E)-7-phenylhepta-2,4-dienoate
CID 20628704
2-phenylethyl (E)-but-2-enoate
CID 5354304
(E)-4-oxo-4-(3-phenylpropoxy)but-2-enoic acid
CID 54583605

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-[3-oxo-3-(3-phenylpropanoyloxy)propyl] but-2-enedioate?
The IUPAC name of 1-O-ethyl 4-O-[3-oxo-3-(3-phenylpropanoyloxy)propyl] but-2-enedioate (CID 173141148) is 1-O-ethyl 4-O-[3-oxo-3-(3-phenylpropanoyloxy)propyl] but-2-enedioate.
What is the SMILES notation for 1-O-ethyl 4-O-[3-oxo-3-(3-phenylpropanoyloxy)propyl] but-2-enedioate?
The canonical SMILES for 1-O-ethyl 4-O-[3-oxo-3-(3-phenylpropanoyloxy)propyl] but-2-enedioate is CCOC(=O)C=CC(=O)OCCC(=O)OC(=O)CCc1ccccc1.
What is the InChIKey of 1-O-ethyl 4-O-[3-oxo-3-(3-phenylpropanoyloxy)propyl] but-2-enedioate?
The InChIKey is WAXBWNWMNNCMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O7/c1-2-23-15(19)10-11-16(20)24-13-12-18(22)25-17(21)9-8-14-6-4-3-5-7-14/h3-7,10-11H,2,8-9,12-13H2,1H3.
What are the key properties of 1-O-ethyl 4-O-[3-oxo-3-(3-phenylpropanoyloxy)propyl] but-2-enedioate?
1-O-ethyl 4-O-[3-oxo-3-(3-phenylpropanoyloxy)propyl] 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-[3-oxo-3-(3-phenylpropanoyloxy)propyl] but-2-enedioate is sourced from PubChem (CID 173141148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).