ethyl (E)-3-[4-(dimethylamino)-3-methylphenyl]-2-fluorobut-2-enoate

C15H20FNO2 — CID 135043931

IUPACethyl (E)-3-[4-(dimethylamino)-3-methylphenyl]-2-fluorobut-2-enoate
SMILESCCOC(=O)/C(F)=C(/C)c1ccc(N(C)C)c(C)c1
InChIInChI=1S/C15H20FNO2/c1-6-19-15(18)14(16)11(3)12-7-8-13(17(4)5)10(2)9-12/h7-9H,6H2,1-5H3/b14-11+
InChIKeySBGLDLWZMSBCEO-SDNWHVSQSA-N
MW265.33 g/mol
LogP3.32
Rot. Bonds4

About ethyl (E)-3-[4-(dimethylamino)-3-methylphenyl]-2-fluorobut-2-enoate

ethyl (E)-3-[4-(dimethylamino)-3-methylphenyl]-2-fluorobut-2-enoate (PubChem CID 135043931) has the molecular formula C15H20FNO2 and a molecular weight of 265.33 g/mol. Its IUPAC name is ethyl (E)-3-[4-(dimethylamino)-3-methylphenyl]-2-fluorobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-(dimethylamino)-3-methylphenyl]-2-fluorobut-2-enoate
PubChem CID135043931
Molecular FormulaC15H20FNO2
Molecular Weight265.33 g/mol
Exact Mass265.15
IUPAC Nameethyl (E)-3-[4-(dimethylamino)-3-methylphenyl]-2-fluorobut-2-enoate
SMILESCCOC(=O)/C(F)=C(/C)c1ccc(N(C)C)c(C)c1
InChIInChI=1S/C15H20FNO2/c1-6-19-15(18)14(16)11(3)12-7-8-13(17(4)5)10(2)9-12/h7-9H,6H2,1-5H3/b14-11+
InChIKeySBGLDLWZMSBCEO-SDNWHVSQSA-N
XLogP3.32
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-(dimethylamino)-3-methylphenyl]-2-fluorobut-2-enoate?
The IUPAC name of ethyl (E)-3-[4-(dimethylamino)-3-methylphenyl]-2-fluorobut-2-enoate (CID 135043931) is ethyl (E)-3-[4-(dimethylamino)-3-methylphenyl]-2-fluorobut-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-(dimethylamino)-3-methylphenyl]-2-fluorobut-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-(dimethylamino)-3-methylphenyl]-2-fluorobut-2-enoate is CCOC(=O)/C(F)=C(/C)c1ccc(N(C)C)c(C)c1.
What is the InChIKey of ethyl (E)-3-[4-(dimethylamino)-3-methylphenyl]-2-fluorobut-2-enoate?
The InChIKey is SBGLDLWZMSBCEO-SDNWHVSQSA-N. The full InChI is InChI=1S/C15H20FNO2/c1-6-19-15(18)14(16)11(3)12-7-8-13(17(4)5)10(2)9-12/h7-9H,6H2,1-5H3/b14-11+.
What are the key properties of ethyl (E)-3-[4-(dimethylamino)-3-methylphenyl]-2-fluorobut-2-enoate?
ethyl (E)-3-[4-(dimethylamino)-3-methylphenyl]-2-fluorobut-2-enoate has a molecular weight of 265.33 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-(dimethylamino)-3-methylphenyl]-2-fluorobut-2-enoate is sourced from PubChem (CID 135043931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).