diethyl (Z)-2-(2,3,4-trimethoxyphenyl)pent-2-enedioate

C18H24O7 — CID 10020886

IUPACdiethyl (Z)-2-(2,3,4-trimethoxyphenyl)pent-2-enedioate
SMILESCCOC(=O)C/C=C(\C(=O)OCC)c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C18H24O7/c1-6-24-15(19)11-9-13(18(20)25-7-2)12-8-10-14(21-3)17(23-5)16(12)22-4/h8-10H,6-7,11H2,1-5H3/b13-9-
InChIKeyWOBYDSMVRSTKBL-LCYFTJDESA-N
MW352.38 g/mol
LogP2.61
Rot. Bonds9

About diethyl (Z)-2-(2,3,4-trimethoxyphenyl)pent-2-enedioate

diethyl (Z)-2-(2,3,4-trimethoxyphenyl)pent-2-enedioate (PubChem CID 10020886) has the molecular formula C18H24O7 and a molecular weight of 352.38 g/mol. Its IUPAC name is diethyl (Z)-2-(2,3,4-trimethoxyphenyl)pent-2-enedioate.

Molecular Properties

Compound Namediethyl (Z)-2-(2,3,4-trimethoxyphenyl)pent-2-enedioate
PubChem CID10020886
Molecular FormulaC18H24O7
Molecular Weight352.38 g/mol
Exact Mass352.15
IUPAC Namediethyl (Z)-2-(2,3,4-trimethoxyphenyl)pent-2-enedioate
SMILESCCOC(=O)C/C=C(\C(=O)OCC)c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C18H24O7/c1-6-24-15(19)11-9-13(18(20)25-7-2)12-8-10-14(21-3)17(23-5)16(12)22-4/h8-10H,6-7,11H2,1-5H3/b13-9-
InChIKeyWOBYDSMVRSTKBL-LCYFTJDESA-N
XLogP2.61
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-oxo-3-(2,3,4-trimethoxyphenyl)propanoate
CID 21243225
ethyl (E)-3-(1,3-benzodioxol-5-yl)-2-(2,3,4-trimethoxyphenyl)prop-2-enoate
CID 101412271
ethyl 2-[(2,3,4-trimethoxybenzoyl)amino]acetate
CID 60816133
ethane;ethyl 2-(2,3,4-trimethoxyphenoxy)acetate
CID 144536056
ethyl 3,4-dimethoxy-2-methylbenzoate
CID 23043983
ethyl 4-(2,3-dimethoxyphenyl)-2-methylbuta-2,3-dienoate
CID 102073822
2-ethoxy-3,4-dimethoxybenzamide
CID 141309813
diethyl 2-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethylidene]propanedioate
CID 102337359
diethyl (2E)-2-[(2-methoxynaphthalen-1-yl)methylidene]butanedioate
CID 139765807
methyl 2,3,4-trimethoxybenzenecarboperoxoate
CID 173266032
3-ethoxy-2,4-dimethoxybenzoic acid
CID 171009382
ethyl 5-(2,3,4-trimethoxyphenyl)pentanoate
CID 144536169

Frequently Asked Questions

What is the IUPAC name of diethyl (Z)-2-(2,3,4-trimethoxyphenyl)pent-2-enedioate?
The IUPAC name of diethyl (Z)-2-(2,3,4-trimethoxyphenyl)pent-2-enedioate (CID 10020886) is diethyl (Z)-2-(2,3,4-trimethoxyphenyl)pent-2-enedioate.
What is the SMILES notation for diethyl (Z)-2-(2,3,4-trimethoxyphenyl)pent-2-enedioate?
The canonical SMILES for diethyl (Z)-2-(2,3,4-trimethoxyphenyl)pent-2-enedioate is CCOC(=O)C/C=C(\C(=O)OCC)c1ccc(OC)c(OC)c1OC.
What is the InChIKey of diethyl (Z)-2-(2,3,4-trimethoxyphenyl)pent-2-enedioate?
The InChIKey is WOBYDSMVRSTKBL-LCYFTJDESA-N. The full InChI is InChI=1S/C18H24O7/c1-6-24-15(19)11-9-13(18(20)25-7-2)12-8-10-14(21-3)17(23-5)16(12)22-4/h8-10H,6-7,11H2,1-5H3/b13-9-.
What are the key properties of diethyl (Z)-2-(2,3,4-trimethoxyphenyl)pent-2-enedioate?
diethyl (Z)-2-(2,3,4-trimethoxyphenyl)pent-2-enedioate has a molecular weight of 352.38 g/mol, XLogP of 2.61, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (Z)-2-(2,3,4-trimethoxyphenyl)pent-2-enedioate is sourced from PubChem (CID 10020886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).