dimethyl 2-fluoro-2-[(1S)-1-(4-phenylphenyl)prop-2-enyl]propanedioate

C20H19FO4 — CID 134959491

IUPACdimethyl 2-fluoro-2-[(1S)-1-(4-phenylphenyl)prop-2-enyl]propanedioate
SMILESC=C[C@@H](c1ccc(-c2ccccc2)cc1)C(F)(C(=O)OC)C(=O)OC
InChIInChI=1S/C20H19FO4/c1-4-17(20(21,18(22)24-2)19(23)25-3)16-12-10-15(11-13-16)14-8-6-5-7-9-14/h4-13,17H,1H2,2-3H3/t17-/m0/s1
InChIKeyLSQWOTAVLXRVNG-KRWDZBQOSA-N
MW342.37 g/mol
LogP3.68
Rot. Bonds6

About dimethyl 2-fluoro-2-[(1S)-1-(4-phenylphenyl)prop-2-enyl]propanedioate

dimethyl 2-fluoro-2-[(1S)-1-(4-phenylphenyl)prop-2-enyl]propanedioate (PubChem CID 134959491) has the molecular formula C20H19FO4 and a molecular weight of 342.37 g/mol. Its IUPAC name is dimethyl 2-fluoro-2-[(1S)-1-(4-phenylphenyl)prop-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-fluoro-2-[(1S)-1-(4-phenylphenyl)prop-2-enyl]propanedioate
PubChem CID134959491
Molecular FormulaC20H19FO4
Molecular Weight342.37 g/mol
Exact Mass342.13
IUPAC Namedimethyl 2-fluoro-2-[(1S)-1-(4-phenylphenyl)prop-2-enyl]propanedioate
SMILESC=C[C@@H](c1ccc(-c2ccccc2)cc1)C(F)(C(=O)OC)C(=O)OC
InChIInChI=1S/C20H19FO4/c1-4-17(20(21,18(22)24-2)19(23)25-3)16-12-10-15(11-13-16)14-8-6-5-7-9-14/h4-13,17H,1H2,2-3H3/t17-/m0/s1
InChIKeyLSQWOTAVLXRVNG-KRWDZBQOSA-N
XLogP3.68
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 ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-fluoro-2-[(1S)-1-(4-phenylphenyl)prop-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-fluoro-2-[(1S)-1-(4-phenylphenyl)prop-2-enyl]propanedioate (CID 134959491) is dimethyl 2-fluoro-2-[(1S)-1-(4-phenylphenyl)prop-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-fluoro-2-[(1S)-1-(4-phenylphenyl)prop-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-fluoro-2-[(1S)-1-(4-phenylphenyl)prop-2-enyl]propanedioate is C=C[C@@H](c1ccc(-c2ccccc2)cc1)C(F)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-fluoro-2-[(1S)-1-(4-phenylphenyl)prop-2-enyl]propanedioate?
The InChIKey is LSQWOTAVLXRVNG-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19FO4/c1-4-17(20(21,18(22)24-2)19(23)25-3)16-12-10-15(11-13-16)14-8-6-5-7-9-14/h4-13,17H,1H2,2-3H3/t17-/m0/s1.
What are the key properties of dimethyl 2-fluoro-2-[(1S)-1-(4-phenylphenyl)prop-2-enyl]propanedioate?
dimethyl 2-fluoro-2-[(1S)-1-(4-phenylphenyl)prop-2-enyl]propanedioate has a molecular weight of 342.37 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-fluoro-2-[(1S)-1-(4-phenylphenyl)prop-2-enyl]propanedioate is sourced from PubChem (CID 134959491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).