dimethyl 2-[3-fluoro-2-(4-phenylphenyl)prop-2-enyl]propanedioate

C20H19FO4 — CID 134854441

IUPACdimethyl 2-[3-fluoro-2-(4-phenylphenyl)prop-2-enyl]propanedioate
SMILESCOC(=O)C(CC(=CF)c1ccc(-c2ccccc2)cc1)C(=O)OC
InChIInChI=1S/C20H19FO4/c1-24-19(22)18(20(23)25-2)12-17(13-21)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,13,18H,12H2,1-2H3
InChIKeyIOGZXGGQRFTXRF-UHFFFAOYSA-N
MW342.37 g/mol
LogP4.02
Rot. Bonds6

About dimethyl 2-[3-fluoro-2-(4-phenylphenyl)prop-2-enyl]propanedioate

dimethyl 2-[3-fluoro-2-(4-phenylphenyl)prop-2-enyl]propanedioate (PubChem CID 134854441) has the molecular formula C20H19FO4 and a molecular weight of 342.37 g/mol. Its IUPAC name is dimethyl 2-[3-fluoro-2-(4-phenylphenyl)prop-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[3-fluoro-2-(4-phenylphenyl)prop-2-enyl]propanedioate
PubChem CID134854441
Molecular FormulaC20H19FO4
Molecular Weight342.37 g/mol
Exact Mass342.13
IUPAC Namedimethyl 2-[3-fluoro-2-(4-phenylphenyl)prop-2-enyl]propanedioate
SMILESCOC(=O)C(CC(=CF)c1ccc(-c2ccccc2)cc1)C(=O)OC
InChIInChI=1S/C20H19FO4/c1-24-19(22)18(20(23)25-2)12-17(13-21)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,13,18H,12H2,1-2H3
InChIKeyIOGZXGGQRFTXRF-UHFFFAOYSA-N
XLogP4.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[3-fluoro-2-(4-phenylphenyl)prop-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-[3-fluoro-2-(4-phenylphenyl)prop-2-enyl]propanedioate (CID 134854441) is dimethyl 2-[3-fluoro-2-(4-phenylphenyl)prop-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[3-fluoro-2-(4-phenylphenyl)prop-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[3-fluoro-2-(4-phenylphenyl)prop-2-enyl]propanedioate is COC(=O)C(CC(=CF)c1ccc(-c2ccccc2)cc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[3-fluoro-2-(4-phenylphenyl)prop-2-enyl]propanedioate?
The InChIKey is IOGZXGGQRFTXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FO4/c1-24-19(22)18(20(23)25-2)12-17(13-21)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,13,18H,12H2,1-2H3.
What are the key properties of dimethyl 2-[3-fluoro-2-(4-phenylphenyl)prop-2-enyl]propanedioate?
dimethyl 2-[3-fluoro-2-(4-phenylphenyl)prop-2-enyl]propanedioate has a molecular weight of 342.37 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[3-fluoro-2-(4-phenylphenyl)prop-2-enyl]propanedioate is sourced from PubChem (CID 134854441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).