dimethyl 2-[(E)-5-(4-fluorophenyl)pent-4-enyl]propanedioate

C16H19FO4 — CID 135072368

IUPACdimethyl 2-[(E)-5-(4-fluorophenyl)pent-4-enyl]propanedioate
SMILESCOC(=O)C(CCC/C=C/c1ccc(F)cc1)C(=O)OC
InChIInChI=1S/C16H19FO4/c1-20-15(18)14(16(19)21-2)7-5-3-4-6-12-8-10-13(17)11-9-12/h4,6,8-11,14H,3,5,7H2,1-2H3/b6-4+
InChIKeyFLPDNEQZTCBCLJ-GQCTYLIASA-N
MW294.32 g/mol
LogP2.97
Rot. Bonds7

About dimethyl 2-[(E)-5-(4-fluorophenyl)pent-4-enyl]propanedioate

dimethyl 2-[(E)-5-(4-fluorophenyl)pent-4-enyl]propanedioate (PubChem CID 135072368) has the molecular formula C16H19FO4 and a molecular weight of 294.32 g/mol. Its IUPAC name is dimethyl 2-[(E)-5-(4-fluorophenyl)pent-4-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-5-(4-fluorophenyl)pent-4-enyl]propanedioate
PubChem CID135072368
Molecular FormulaC16H19FO4
Molecular Weight294.32 g/mol
Exact Mass294.13
IUPAC Namedimethyl 2-[(E)-5-(4-fluorophenyl)pent-4-enyl]propanedioate
SMILESCOC(=O)C(CCC/C=C/c1ccc(F)cc1)C(=O)OC
InChIInChI=1S/C16H19FO4/c1-20-15(18)14(16(19)21-2)7-5-3-4-6-12-8-10-13(17)11-9-12/h4,6,8-11,14H,3,5,7H2,1-2H3/b6-4+
InChIKeyFLPDNEQZTCBCLJ-GQCTYLIASA-N
XLogP2.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-5-(4-fluorophenyl)pent-4-enyl]propanedioate?
The IUPAC name of dimethyl 2-[(E)-5-(4-fluorophenyl)pent-4-enyl]propanedioate (CID 135072368) is dimethyl 2-[(E)-5-(4-fluorophenyl)pent-4-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(E)-5-(4-fluorophenyl)pent-4-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[(E)-5-(4-fluorophenyl)pent-4-enyl]propanedioate is COC(=O)C(CCC/C=C/c1ccc(F)cc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-5-(4-fluorophenyl)pent-4-enyl]propanedioate?
The InChIKey is FLPDNEQZTCBCLJ-GQCTYLIASA-N. The full InChI is InChI=1S/C16H19FO4/c1-20-15(18)14(16(19)21-2)7-5-3-4-6-12-8-10-13(17)11-9-12/h4,6,8-11,14H,3,5,7H2,1-2H3/b6-4+.
What are the key properties of dimethyl 2-[(E)-5-(4-fluorophenyl)pent-4-enyl]propanedioate?
dimethyl 2-[(E)-5-(4-fluorophenyl)pent-4-enyl]propanedioate has a molecular weight of 294.32 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-5-(4-fluorophenyl)pent-4-enyl]propanedioate is sourced from PubChem (CID 135072368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).