ethyl (Z)-3-(dimethylamino)-2-(2,3,4,5,6-pentafluorobenzoyl)prop-2-enoate

C14H12F5NO3 — CID 15675731

IUPACethyl (Z)-3-(dimethylamino)-2-(2,3,4,5,6-pentafluorobenzoyl)prop-2-enoate
SMILESCCOC(=O)/C(=C\N(C)C)C(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H12F5NO3/c1-4-23-14(22)6(5-20(2)3)13(21)7-8(15)10(17)12(19)11(18)9(7)16/h5H,4H2,1-3H3/b6-5-
InChIKeyZONJMEZUGDUMKM-WAYWQWQTSA-N
MW337.24 g/mol
LogP2.57
Rot. Bonds5

About ethyl (Z)-3-(dimethylamino)-2-(2,3,4,5,6-pentafluorobenzoyl)prop-2-enoate

ethyl (Z)-3-(dimethylamino)-2-(2,3,4,5,6-pentafluorobenzoyl)prop-2-enoate (PubChem CID 15675731) has the molecular formula C14H12F5NO3 and a molecular weight of 337.24 g/mol. Its IUPAC name is ethyl (Z)-3-(dimethylamino)-2-(2,3,4,5,6-pentafluorobenzoyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(dimethylamino)-2-(2,3,4,5,6-pentafluorobenzoyl)prop-2-enoate
PubChem CID15675731
Molecular FormulaC14H12F5NO3
Molecular Weight337.24 g/mol
Exact Mass337.07
IUPAC Nameethyl (Z)-3-(dimethylamino)-2-(2,3,4,5,6-pentafluorobenzoyl)prop-2-enoate
SMILESCCOC(=O)/C(=C\N(C)C)C(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H12F5NO3/c1-4-23-14(22)6(5-20(2)3)13(21)7-8(15)10(17)12(19)11(18)9(7)16/h5H,4H2,1-3H3/b6-5-
InChIKeyZONJMEZUGDUMKM-WAYWQWQTSA-N
XLogP2.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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 (Z)-3-ethoxy-2-(2,3,4,5,6-pentafluorobenzoyl)prop-2-enoate
CID 10969791
ethyl (Z)-3-(dimethylamino)-2-(2,4,5-trifluorobenzoyl)acrylate
CID 15675730
(Z)-Ethyl 2-(2,4-difluoro-5-iodobenzoyl)-3-(dimethylamino)acrylate
CID 53470791
Ethyl 2-benzoyl-3-(dimethylamino)acrylate
CID 12690142
dimethyl (2E,3E)-2-(dimethylaminomethylidene)-3-[2-oxo-2-(2,3,4,5,6-pentafluorophenyl)ethylidene]butanedioate
CID 60143910
Ethyl 3-(diethylamino)-2-(2,4,5-trifluorobenzoyl)acrylate
CID 75079812
Ethyl-2-benzoyl-3-dimethylaminopropenoate
CID 54499154
Penta-2,4-dienecarboxylic acid, 2-benzoyl-4-fluoro-5-dimethylamino-, ethyl ester
CID 5367039
ethyl (Z)-2-(4-bromo-2,5-difluorobenzoyl)-3-(dimethylamino)prop-2-enoate
CID 10383996
ethyl (Z)-2-(4-bromo-2,3,5,6-tetrafluorobenzoyl)-3-(dimethylamino)prop-2-enoate
CID 10386134
ethyl (Z)-3-(dimethylamino)-2-(2-fluorobenzoyl)prop-2-enoate
CID 11402855
ethyl (E)-3-(dimethylamino)-2-(2-fluoro-5-iodobenzoyl)prop-2-enoate
CID 11516661

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(dimethylamino)-2-(2,3,4,5,6-pentafluorobenzoyl)prop-2-enoate?
The IUPAC name of ethyl (Z)-3-(dimethylamino)-2-(2,3,4,5,6-pentafluorobenzoyl)prop-2-enoate (CID 15675731) is ethyl (Z)-3-(dimethylamino)-2-(2,3,4,5,6-pentafluorobenzoyl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(dimethylamino)-2-(2,3,4,5,6-pentafluorobenzoyl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(dimethylamino)-2-(2,3,4,5,6-pentafluorobenzoyl)prop-2-enoate is CCOC(=O)/C(=C\N(C)C)C(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of ethyl (Z)-3-(dimethylamino)-2-(2,3,4,5,6-pentafluorobenzoyl)prop-2-enoate?
The InChIKey is ZONJMEZUGDUMKM-WAYWQWQTSA-N. The full InChI is InChI=1S/C14H12F5NO3/c1-4-23-14(22)6(5-20(2)3)13(21)7-8(15)10(17)12(19)11(18)9(7)16/h5H,4H2,1-3H3/b6-5-.
What are the key properties of ethyl (Z)-3-(dimethylamino)-2-(2,3,4,5,6-pentafluorobenzoyl)prop-2-enoate?
ethyl (Z)-3-(dimethylamino)-2-(2,3,4,5,6-pentafluorobenzoyl)prop-2-enoate has a molecular weight of 337.24 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(dimethylamino)-2-(2,3,4,5,6-pentafluorobenzoyl)prop-2-enoate is sourced from PubChem (CID 15675731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).