diethyl 2-[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]propanedioate

C19H26O7 — CID 132570382

IUPACdiethyl 2-[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]propanedioate
SMILESCCOC(=O)C(C/C=C/c1c(OC)cc(OC)cc1OC)C(=O)OCC
InChIInChI=1S/C19H26O7/c1-6-25-18(20)15(19(21)26-7-2)10-8-9-14-16(23-4)11-13(22-3)12-17(14)24-5/h8-9,11-12,15H,6-7,10H2,1-5H3/b9-8+
InChIKeyMIRPAHQPXBWOHT-CMDGGOBGSA-N
MW366.41 g/mol
LogP2.86
Rot. Bonds10

About diethyl 2-[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]propanedioate

diethyl 2-[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]propanedioate (PubChem CID 132570382) has the molecular formula C19H26O7 and a molecular weight of 366.41 g/mol. Its IUPAC name is diethyl 2-[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]propanedioate
PubChem CID132570382
Molecular FormulaC19H26O7
Molecular Weight366.41 g/mol
Exact Mass366.17
IUPAC Namediethyl 2-[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]propanedioate
SMILESCCOC(=O)C(C/C=C/c1c(OC)cc(OC)cc1OC)C(=O)OCC
InChIInChI=1S/C19H26O7/c1-6-25-18(20)15(19(21)26-7-2)10-8-9-14-16(23-4)11-13(22-3)12-17(14)24-5/h8-9,11-12,15H,6-7,10H2,1-5H3/b9-8+
InChIKeyMIRPAHQPXBWOHT-CMDGGOBGSA-N
XLogP2.86
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(methylamino)-2-(2,4,6-trimethoxyphenyl)acetate
CID 60787918
(1E,6E)-1,7-bis(2,4,6-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 155805094
ethyl 2-fluoro-3-hydroxy-3-(2,4,6-trimethoxyphenyl)propanoate
CID 79369051
ethyl 4-(4-methoxy-2,6-dimethylphenyl)but-3-enoate
CID 170796451
ethyl 2-[(2,4,6-trimethoxyphenyl)methylidene]decanoate
CID 73040885
diethyl 2-methylpropanedioate;1,3,5-trimethoxybenzene
CID 174557224
ethyl 2-(dibenzylamino)-2-(2,4,6-trimethoxyphenyl)acetate
CID 102383382
ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-4,6-dimethoxyphenyl)propanoate;hydrochloride
CID 171242047
diethyl 2-(2,4-dimethoxyphenyl)propanedioate
CID 13193850
ethyl 2-[(2,4,6-trimethoxyphenyl)methylamino]propanoate
CID 61498510
1,3,5-trimethoxy-2-[(E)-prop-1-enyl]benzene
CID 643381
diethyl 2-[(E)-3-ethoxyprop-2-enyl]propanedioate
CID 13218045

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]propanedioate?
The IUPAC name of diethyl 2-[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]propanedioate (CID 132570382) is diethyl 2-[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]propanedioate.
What is the SMILES notation for diethyl 2-[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]propanedioate?
The canonical SMILES for diethyl 2-[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]propanedioate is CCOC(=O)C(C/C=C/c1c(OC)cc(OC)cc1OC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]propanedioate?
The InChIKey is MIRPAHQPXBWOHT-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H26O7/c1-6-25-18(20)15(19(21)26-7-2)10-8-9-14-16(23-4)11-13(22-3)12-17(14)24-5/h8-9,11-12,15H,6-7,10H2,1-5H3/b9-8+.
What are the key properties of diethyl 2-[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]propanedioate?
diethyl 2-[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]propanedioate has a molecular weight of 366.41 g/mol, XLogP of 2.86, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]propanedioate is sourced from PubChem (CID 132570382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).