ethyl (Z)-2-cyano-3-(diethylamino)-3-(4-fluorophenyl)prop-2-enoate

C16H19FN2O2 — CID 2113476

IUPACethyl (Z)-2-cyano-3-(diethylamino)-3-(4-fluorophenyl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(/c1ccc(F)cc1)N(CC)CC
InChIInChI=1S/C16H19FN2O2/c1-4-19(5-2)15(12-7-9-13(17)10-8-12)14(11-18)16(20)21-6-3/h7-10H,4-6H2,1-3H3/b15-14-
InChIKeyMAROSOORQUFHHX-PFONDFGASA-N
MW290.34 g/mol
LogP2.97
Rot. Bonds6

About ethyl (Z)-2-cyano-3-(diethylamino)-3-(4-fluorophenyl)prop-2-enoate

ethyl (Z)-2-cyano-3-(diethylamino)-3-(4-fluorophenyl)prop-2-enoate (PubChem CID 2113476) has the molecular formula C16H19FN2O2 and a molecular weight of 290.34 g/mol. Its IUPAC name is ethyl (Z)-2-cyano-3-(diethylamino)-3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-cyano-3-(diethylamino)-3-(4-fluorophenyl)prop-2-enoate
PubChem CID2113476
Molecular FormulaC16H19FN2O2
Molecular Weight290.34 g/mol
Exact Mass290.14
IUPAC Nameethyl (Z)-2-cyano-3-(diethylamino)-3-(4-fluorophenyl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(/c1ccc(F)cc1)N(CC)CC
InChIInChI=1S/C16H19FN2O2/c1-4-19(5-2)15(12-7-9-13(17)10-8-12)14(11-18)16(20)21-6-3/h7-10H,4-6H2,1-3H3/b15-14-
InChIKeyMAROSOORQUFHHX-PFONDFGASA-N
XLogP2.97
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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 (Z)-2-cyano-3-(diethylamino)-3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of ethyl (Z)-2-cyano-3-(diethylamino)-3-(4-fluorophenyl)prop-2-enoate (CID 2113476) is ethyl (Z)-2-cyano-3-(diethylamino)-3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-cyano-3-(diethylamino)-3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-cyano-3-(diethylamino)-3-(4-fluorophenyl)prop-2-enoate is CCOC(=O)/C(C#N)=C(/c1ccc(F)cc1)N(CC)CC.
What is the InChIKey of ethyl (Z)-2-cyano-3-(diethylamino)-3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is MAROSOORQUFHHX-PFONDFGASA-N. The full InChI is InChI=1S/C16H19FN2O2/c1-4-19(5-2)15(12-7-9-13(17)10-8-12)14(11-18)16(20)21-6-3/h7-10H,4-6H2,1-3H3/b15-14-.
What are the key properties of ethyl (Z)-2-cyano-3-(diethylamino)-3-(4-fluorophenyl)prop-2-enoate?
ethyl (Z)-2-cyano-3-(diethylamino)-3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 290.34 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-cyano-3-(diethylamino)-3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 2113476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).