dimethyl 2-[(2,4-difluorophenyl)methylidene]propanedioate

C12H10F2O4 — CID 71456485

IUPACdimethyl 2-[(2,4-difluorophenyl)methylidene]propanedioate
SMILESCOC(=O)C(=Cc1ccc(F)cc1F)C(=O)OC
InChIInChI=1S/C12H10F2O4/c1-17-11(15)9(12(16)18-2)5-7-3-4-8(13)6-10(7)14/h3-6H,1-2H3
InChIKeySNHDJUVWNCXNMP-UHFFFAOYSA-N
MW256.20 g/mol
LogP1.69
Rot. Bonds3

About dimethyl 2-[(2,4-difluorophenyl)methylidene]propanedioate

dimethyl 2-[(2,4-difluorophenyl)methylidene]propanedioate (PubChem CID 71456485) has the molecular formula C12H10F2O4 and a molecular weight of 256.20 g/mol. Its IUPAC name is dimethyl 2-[(2,4-difluorophenyl)methylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2,4-difluorophenyl)methylidene]propanedioate
PubChem CID71456485
Molecular FormulaC12H10F2O4
Molecular Weight256.20 g/mol
Exact Mass256.05
IUPAC Namedimethyl 2-[(2,4-difluorophenyl)methylidene]propanedioate
SMILESCOC(=O)C(=Cc1ccc(F)cc1F)C(=O)OC
InChIInChI=1S/C12H10F2O4/c1-17-11(15)9(12(16)18-2)5-7-3-4-8(13)6-10(7)14/h3-6H,1-2H3
InChIKeySNHDJUVWNCXNMP-UHFFFAOYSA-N
XLogP1.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.20
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

Methyl Cinnamate
CID 637520
Ethyl Cinnamate
CID 637758
Propyl Cinnamate
CID 5270647
2-Butenoic acid, 2-methyl-, 3-phenyl-2-propen-1-yl ester, (2E)-
CID 5367766
Dimethyl benzylidenemalonate
CID 245906
Diethyl (phenylmethylene)malonate
CID 94751
2-Propenoic acid, 3-phenyl-, methyl ester
CID 7644
Methyl cinnamate, (Z)-
CID 6428458
Ethyl 3-oxo-2-(phenylmethylene)butanoate
CID 249817
Propanedioic acid, 2,2'-(1,4-phenylenedimethylidyne)bis-, 1,1',3,3'-tetraethyl ester
CID 95823
(Z)-Ethyl cinnamate
CID 5284656
methyl (2E)-3-(4-fluorophenyl)prop-2-enoate
CID 958751

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2,4-difluorophenyl)methylidene]propanedioate?
The IUPAC name of dimethyl 2-[(2,4-difluorophenyl)methylidene]propanedioate (CID 71456485) is dimethyl 2-[(2,4-difluorophenyl)methylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[(2,4-difluorophenyl)methylidene]propanedioate?
The canonical SMILES for dimethyl 2-[(2,4-difluorophenyl)methylidene]propanedioate is COC(=O)C(=Cc1ccc(F)cc1F)C(=O)OC.
What is the InChIKey of dimethyl 2-[(2,4-difluorophenyl)methylidene]propanedioate?
The InChIKey is SNHDJUVWNCXNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2O4/c1-17-11(15)9(12(16)18-2)5-7-3-4-8(13)6-10(7)14/h3-6H,1-2H3.
What are the key properties of dimethyl 2-[(2,4-difluorophenyl)methylidene]propanedioate?
dimethyl 2-[(2,4-difluorophenyl)methylidene]propanedioate has a molecular weight of 256.20 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2,4-difluorophenyl)methylidene]propanedioate is sourced from PubChem (CID 71456485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).