ethyl (E,2Z)-6-(dimethylamino)-2-(dimethylaminomethylidene)-4-(4-fluorophenyl)-3-oxohex-4-enoate

C19H25FN2O3 — CID 156543047

IUPACethyl (E,2Z)-6-(dimethylamino)-2-(dimethylaminomethylidene)-4-(4-fluorophenyl)-3-oxohex-4-enoate
SMILESCCOC(=O)/C(=C\N(C)C)C(=O)/C(=C/CN(C)C)c1ccc(F)cc1
InChIInChI=1S/C19H25FN2O3/c1-6-25-19(24)17(13-22(4)5)18(23)16(11-12-21(2)3)14-7-9-15(20)10-8-14/h7-11,13H,6,12H2,1-5H3/b16-11+,17-13-
InChIKeyGTRNCQMNYOGPMU-ADPXBSPTSA-N
MW348.42 g/mol
LogP2.35
Rot. Bonds8

About ethyl (E,2Z)-6-(dimethylamino)-2-(dimethylaminomethylidene)-4-(4-fluorophenyl)-3-oxohex-4-enoate

ethyl (E,2Z)-6-(dimethylamino)-2-(dimethylaminomethylidene)-4-(4-fluorophenyl)-3-oxohex-4-enoate (PubChem CID 156543047) has the molecular formula C19H25FN2O3 and a molecular weight of 348.42 g/mol. Its IUPAC name is ethyl (E,2Z)-6-(dimethylamino)-2-(dimethylaminomethylidene)-4-(4-fluorophenyl)-3-oxohex-4-enoate.

Molecular Properties

Compound Nameethyl (E,2Z)-6-(dimethylamino)-2-(dimethylaminomethylidene)-4-(4-fluorophenyl)-3-oxohex-4-enoate
PubChem CID156543047
Molecular FormulaC19H25FN2O3
Molecular Weight348.42 g/mol
Exact Mass348.18
IUPAC Nameethyl (E,2Z)-6-(dimethylamino)-2-(dimethylaminomethylidene)-4-(4-fluorophenyl)-3-oxohex-4-enoate
SMILESCCOC(=O)/C(=C\N(C)C)C(=O)/C(=C/CN(C)C)c1ccc(F)cc1
InChIInChI=1S/C19H25FN2O3/c1-6-25-19(24)17(13-22(4)5)18(23)16(11-12-21(2)3)14-7-9-15(20)10-8-14/h7-11,13H,6,12H2,1-5H3/b16-11+,17-13-
InChIKeyGTRNCQMNYOGPMU-ADPXBSPTSA-N
XLogP2.35
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-(dimethylamino)-2-[(4-fluorophenyl)carbamoyl]prop-2-enoate
CID 156757186
ethyl 3-(dimethylamino)-2-phenylprop-2-enoate
CID 57057517
ethyl (E)-4-(dimethylamino)-3-(4-methylbenzoyl)-2-oxobut-3-enoate
CID 135077752
ethyl 2-(cyclopropyldiazenyl)-5-(dimethylamino)-4-(4-fluorophenyl)-3-hydroxypenta-2,4-dienoate
CID 163538021
ethyl (Z)-4-(dimethylamino)-3-(4-methoxybenzoyl)-2-oxobut-3-enoate
CID 102597026
ethyl 3-(dimethylamino)-2-(2,3,4,5,6-pentafluorobenzoyl)prop-2-enoate
CID 54558010
ethyl (Z)-2-(4-fluorobenzoyl)-4-methylpent-2-enoate
CID 57329845
ethyl 3-(dimethylamino)-2-(2-fluoro-5-methylbenzoyl)prop-2-enoate
CID 91327744
(2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)butane-1,3-dione
CID 70568028
ethyl (2E)-2-(dimethylaminomethylidene)-4-methyl-3-oxopentanoate
CID 14003879
ethyl 3,3-bis(4-fluorophenyl)-2-isocyanoprop-2-enoate
CID 19983608
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638

Frequently Asked Questions

What is the IUPAC name of ethyl (E,2Z)-6-(dimethylamino)-2-(dimethylaminomethylidene)-4-(4-fluorophenyl)-3-oxohex-4-enoate?
The IUPAC name of ethyl (E,2Z)-6-(dimethylamino)-2-(dimethylaminomethylidene)-4-(4-fluorophenyl)-3-oxohex-4-enoate (CID 156543047) is ethyl (E,2Z)-6-(dimethylamino)-2-(dimethylaminomethylidene)-4-(4-fluorophenyl)-3-oxohex-4-enoate.
What is the SMILES notation for ethyl (E,2Z)-6-(dimethylamino)-2-(dimethylaminomethylidene)-4-(4-fluorophenyl)-3-oxohex-4-enoate?
The canonical SMILES for ethyl (E,2Z)-6-(dimethylamino)-2-(dimethylaminomethylidene)-4-(4-fluorophenyl)-3-oxohex-4-enoate is CCOC(=O)/C(=C\N(C)C)C(=O)/C(=C/CN(C)C)c1ccc(F)cc1.
What is the InChIKey of ethyl (E,2Z)-6-(dimethylamino)-2-(dimethylaminomethylidene)-4-(4-fluorophenyl)-3-oxohex-4-enoate?
The InChIKey is GTRNCQMNYOGPMU-ADPXBSPTSA-N. The full InChI is InChI=1S/C19H25FN2O3/c1-6-25-19(24)17(13-22(4)5)18(23)16(11-12-21(2)3)14-7-9-15(20)10-8-14/h7-11,13H,6,12H2,1-5H3/b16-11+,17-13-.
What are the key properties of ethyl (E,2Z)-6-(dimethylamino)-2-(dimethylaminomethylidene)-4-(4-fluorophenyl)-3-oxohex-4-enoate?
ethyl (E,2Z)-6-(dimethylamino)-2-(dimethylaminomethylidene)-4-(4-fluorophenyl)-3-oxohex-4-enoate has a molecular weight of 348.42 g/mol, XLogP of 2.35, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,2Z)-6-(dimethylamino)-2-(dimethylaminomethylidene)-4-(4-fluorophenyl)-3-oxohex-4-enoate is sourced from PubChem (CID 156543047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).