1-O-ethyl 4-O-[3-[2-(4-methoxyphenyl)acetyl]oxy-3-oxopropyl] (Z)-but-2-enedioate

C18H20O8 — CID 87706842

IUPAC1-O-ethyl 4-O-[3-[2-(4-methoxyphenyl)acetyl]oxy-3-oxopropyl] (Z)-but-2-enedioate
SMILESCCOC(=O)/C=C\C(=O)OCCC(=O)OC(=O)Cc1ccc(OC)cc1
InChIInChI=1S/C18H20O8/c1-3-24-15(19)8-9-16(20)25-11-10-17(21)26-18(22)12-13-4-6-14(23-2)7-5-13/h4-9H,3,10-12H2,1-2H3/b9-8-
InChIKeyVSQAQVIEAMMEIB-HJWRWDBZSA-N
MW364.35 g/mol
LogP1.36
Rot. Bonds9

About 1-O-ethyl 4-O-[3-[2-(4-methoxyphenyl)acetyl]oxy-3-oxopropyl] (Z)-but-2-enedioate

1-O-ethyl 4-O-[3-[2-(4-methoxyphenyl)acetyl]oxy-3-oxopropyl] (Z)-but-2-enedioate (PubChem CID 87706842) has the molecular formula C18H20O8 and a molecular weight of 364.35 g/mol. Its IUPAC name is 1-O-ethyl 4-O-[3-[2-(4-methoxyphenyl)acetyl]oxy-3-oxopropyl] (Z)-but-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-[3-[2-(4-methoxyphenyl)acetyl]oxy-3-oxopropyl] (Z)-but-2-enedioate
PubChem CID87706842
Molecular FormulaC18H20O8
Molecular Weight364.35 g/mol
Exact Mass364.12
IUPAC Name1-O-ethyl 4-O-[3-[2-(4-methoxyphenyl)acetyl]oxy-3-oxopropyl] (Z)-but-2-enedioate
SMILESCCOC(=O)/C=C\C(=O)OCCC(=O)OC(=O)Cc1ccc(OC)cc1
InChIInChI=1S/C18H20O8/c1-3-24-15(19)8-9-16(20)25-11-10-17(21)26-18(22)12-13-4-6-14(23-2)7-5-13/h4-9H,3,10-12H2,1-2H3/b9-8-
InChIKeyVSQAQVIEAMMEIB-HJWRWDBZSA-N
XLogP1.36
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 51.36
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'}

Analyze 1-O-ethyl 4-O-[3-[2-(4-methoxyphenyl)acetyl]oxy-3-oxopropyl] (Z)-but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-ethyl 4-O-[4-oxo-4-(2-phenylacetyl)oxybutyl] (Z)-but-2-enedioate
CID 87706271
[2-(4-methoxyphenyl)acetyl] pentanoate
CID 91448797
1-O-ethyl 4-O-[3-oxo-3-(3-phenylpropanoyloxy)propyl] but-2-enedioate
CID 173141148
4-O-[3-(4-methoxyphenoxy)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
CID 69126172
1-O-ethyl 4-O-[2-(4-methoxyphenoxy)-2-oxoethyl] but-2-enedioate
CID 69126314
ethyl 4-(4-methoxyphenyl)-3-methylbut-2-enoate
CID 54482573
4-O-[3-(4-bromophenoxy)-3-oxopropyl] 1-O-ethyl but-2-enedioate
CID 69125210
1-O-methyl 4-O-[4-oxo-4-(2-phenylacetyl)oxybutyl] (E)-but-2-enedioate
CID 87706631
ethyl 5-(4-methoxyphenyl)pent-2-enoate
CID 66971568
3-[2-(4-methoxyphenyl)acetyl]oxypropyl 2-(4-methoxyphenyl)acetate
CID 55393887
ethyl (Z,4S)-4-[(4-methoxyphenyl)methoxy]pent-2-enoate
CID 53380978
prop-1-en-2-yl 2-(4-methoxyphenyl)acetate
CID 89069215

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-[3-[2-(4-methoxyphenyl)acetyl]oxy-3-oxopropyl] (Z)-but-2-enedioate?
The IUPAC name of 1-O-ethyl 4-O-[3-[2-(4-methoxyphenyl)acetyl]oxy-3-oxopropyl] (Z)-but-2-enedioate (CID 87706842) is 1-O-ethyl 4-O-[3-[2-(4-methoxyphenyl)acetyl]oxy-3-oxopropyl] (Z)-but-2-enedioate.
What is the SMILES notation for 1-O-ethyl 4-O-[3-[2-(4-methoxyphenyl)acetyl]oxy-3-oxopropyl] (Z)-but-2-enedioate?
The canonical SMILES for 1-O-ethyl 4-O-[3-[2-(4-methoxyphenyl)acetyl]oxy-3-oxopropyl] (Z)-but-2-enedioate is CCOC(=O)/C=C\C(=O)OCCC(=O)OC(=O)Cc1ccc(OC)cc1.
What is the InChIKey of 1-O-ethyl 4-O-[3-[2-(4-methoxyphenyl)acetyl]oxy-3-oxopropyl] (Z)-but-2-enedioate?
The InChIKey is VSQAQVIEAMMEIB-HJWRWDBZSA-N. The full InChI is InChI=1S/C18H20O8/c1-3-24-15(19)8-9-16(20)25-11-10-17(21)26-18(22)12-13-4-6-14(23-2)7-5-13/h4-9H,3,10-12H2,1-2H3/b9-8-.
What are the key properties of 1-O-ethyl 4-O-[3-[2-(4-methoxyphenyl)acetyl]oxy-3-oxopropyl] (Z)-but-2-enedioate?
1-O-ethyl 4-O-[3-[2-(4-methoxyphenyl)acetyl]oxy-3-oxopropyl] (Z)-but-2-enedioate has a molecular weight of 364.35 g/mol, XLogP of 1.36, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-[3-[2-(4-methoxyphenyl)acetyl]oxy-3-oxopropyl] (Z)-but-2-enedioate is sourced from PubChem (CID 87706842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).