dimethyl 2-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]propanedioate

C24H25FO6 — CID 126071148

IUPACdimethyl 2-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]propanedioate
SMILESC=CCc1cc(C=C(C(=O)OC)C(=O)OC)cc(OCC)c1OCc1ccccc1F
InChIInChI=1S/C24H25FO6/c1-5-9-17-12-16(13-19(23(26)28-3)24(27)29-4)14-21(30-6-2)22(17)31-15-18-10-7-8-11-20(18)25/h5,7-8,10-14H,1,6,9,15H2,2-4H3
InChIKeyFZQCLFOWPDXTDD-UHFFFAOYSA-N
MW428.46 g/mol
LogP4.26
Rot. Bonds10

About dimethyl 2-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]propanedioate

dimethyl 2-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]propanedioate (PubChem CID 126071148) has the molecular formula C24H25FO6 and a molecular weight of 428.46 g/mol. Its IUPAC name is dimethyl 2-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]propanedioate
PubChem CID126071148
Molecular FormulaC24H25FO6
Molecular Weight428.46 g/mol
Exact Mass428.16
IUPAC Namedimethyl 2-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]propanedioate
SMILESC=CCc1cc(C=C(C(=O)OC)C(=O)OC)cc(OCC)c1OCc1ccccc1F
InChIInChI=1S/C24H25FO6/c1-5-9-17-12-16(13-19(23(26)28-3)24(27)29-4)14-21(30-6-2)22(17)31-15-18-10-7-8-11-20(18)25/h5,7-8,10-14H,1,6,9,15H2,2-4H3
InChIKeyFZQCLFOWPDXTDD-UHFFFAOYSA-N
XLogP4.26
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 54.26
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

(NZ)-N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]hydroxylamine
CID 126080838
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]prop-2-enamide
CID 126074936
(1R,2R,6S,7R)-4-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126407348
(5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126026448
(E)-N-(2-chlorophenyl)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]prop-2-enamide
CID 126075631
2-[(4E)-4-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 126029521
(5E)-3-[(2R)-butan-2-yl]-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126025164
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-[4-[(2-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]prop-2-enamide
CID 126080922
(E)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 124551685
(E)-2-cyano-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]-N-phenylprop-2-enamide
CID 126085319
(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 126076871
diethyl 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]propanedioate
CID 19937041

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]propanedioate?
The IUPAC name of dimethyl 2-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]propanedioate (CID 126071148) is dimethyl 2-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]propanedioate?
The canonical SMILES for dimethyl 2-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]propanedioate is C=CCc1cc(C=C(C(=O)OC)C(=O)OC)cc(OCC)c1OCc1ccccc1F.
What is the InChIKey of dimethyl 2-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]propanedioate?
The InChIKey is FZQCLFOWPDXTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FO6/c1-5-9-17-12-16(13-19(23(26)28-3)24(27)29-4)14-21(30-6-2)22(17)31-15-18-10-7-8-11-20(18)25/h5,7-8,10-14H,1,6,9,15H2,2-4H3.
What are the key properties of dimethyl 2-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]propanedioate?
dimethyl 2-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]propanedioate has a molecular weight of 428.46 g/mol, XLogP of 4.26, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]propanedioate is sourced from PubChem (CID 126071148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).