diethyl 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]propanedioate

C19H24O6 — CID 19937041

IUPACdiethyl 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]propanedioate
SMILESC=CCc1cc(C=C(C(=O)OCC)C(=O)OCC)cc(OC)c1OC
InChIInChI=1S/C19H24O6/c1-6-9-14-10-13(12-16(22-4)17(14)23-5)11-15(18(20)24-7-2)19(21)25-8-3/h6,10-12H,1,7-9H2,2-5H3
InChIKeyYRCUFJPOXIEHOC-UHFFFAOYSA-N
MW348.40 g/mol
LogP2.94
Rot. Bonds9

About diethyl 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]propanedioate

diethyl 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]propanedioate (PubChem CID 19937041) has the molecular formula C19H24O6 and a molecular weight of 348.40 g/mol. Its IUPAC name is diethyl 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]propanedioate
PubChem CID19937041
Molecular FormulaC19H24O6
Molecular Weight348.40 g/mol
Exact Mass348.16
IUPAC Namediethyl 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]propanedioate
SMILESC=CCc1cc(C=C(C(=O)OCC)C(=O)OCC)cc(OC)c1OC
InChIInChI=1S/C19H24O6/c1-6-9-14-10-13(12-16(22-4)17(14)23-5)11-15(18(20)24-7-2)19(21)25-8-3/h6,10-12H,1,7-9H2,2-5H3
InChIKeyYRCUFJPOXIEHOC-UHFFFAOYSA-N
XLogP2.94
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-cyano-3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)prop-2-enoate
CID 954202
diethyl (2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]butanedioate
CID 177384775
(E)-3-(3,4-dimethoxy-5-prop-2-enylphenyl)prop-2-en-1-ol
CID 44610392
N-[(Z)-(3,4-dimethoxy-5-prop-2-enylphenyl)methylideneamino]acetamide
CID 126021403
1,2-dimethoxy-5-methyl-3-prop-2-enylbenzene
CID 101116168
1-O-ethyl 4-O-(2-methoxy-2-oxo-1-phenylethyl) (2E,3E)-2,3-bis[(3,4,5-trimethoxyphenyl)methylidene]butanedioate
CID 11467908
(E)-3-(3,4-dimethoxy-5-prop-2-enylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126372702
dimethyl 2-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]propanedioate
CID 126071148
diethyl 2-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethylidene]propanedioate
CID 102337359
ethyl 2-[2-[2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623696
(NZ)-N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methylidene]hydroxylamine
CID 126075385
ethyl (E)-2-methyl-4-(2,3,5,6-tetramethoxyphenyl)but-2-enoate
CID 10567984

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]propanedioate?
The IUPAC name of diethyl 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]propanedioate (CID 19937041) is diethyl 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]propanedioate?
The canonical SMILES for diethyl 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]propanedioate is C=CCc1cc(C=C(C(=O)OCC)C(=O)OCC)cc(OC)c1OC.
What is the InChIKey of diethyl 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]propanedioate?
The InChIKey is YRCUFJPOXIEHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O6/c1-6-9-14-10-13(12-16(22-4)17(14)23-5)11-15(18(20)24-7-2)19(21)25-8-3/h6,10-12H,1,7-9H2,2-5H3.
What are the key properties of diethyl 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]propanedioate?
diethyl 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]propanedioate has a molecular weight of 348.40 g/mol, XLogP of 2.94, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]propanedioate is sourced from PubChem (CID 19937041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).