(2,3,4,5,6-pentafluorophenyl)methyl (E)-4-(dimethylamino)-4-oxobut-2-enoate

C13H10F5NO3 — CID 91727500

IUPAC(2,3,4,5,6-pentafluorophenyl)methyl (E)-4-(dimethylamino)-4-oxobut-2-enoate
SMILESCN(C)C(=O)/C=C/C(=O)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H10F5NO3/c1-19(2)7(20)3-4-8(21)22-5-6-9(14)11(16)13(18)12(17)10(6)15/h3-4H,5H2,1-2H3/b4-3+
InChIKeyOTWMEKIYKLFHGX-ONEGZZNKSA-N
MW323.22 g/mol
LogP2.07
Rot. Bonds4

About (2,3,4,5,6-pentafluorophenyl)methyl (E)-4-(dimethylamino)-4-oxobut-2-enoate

(2,3,4,5,6-pentafluorophenyl)methyl (E)-4-(dimethylamino)-4-oxobut-2-enoate (PubChem CID 91727500) has the molecular formula C13H10F5NO3 and a molecular weight of 323.22 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl)methyl (E)-4-(dimethylamino)-4-oxobut-2-enoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl)methyl (E)-4-(dimethylamino)-4-oxobut-2-enoate
PubChem CID91727500
Molecular FormulaC13H10F5NO3
Molecular Weight323.22 g/mol
Exact Mass323.06
IUPAC Name(2,3,4,5,6-pentafluorophenyl)methyl (E)-4-(dimethylamino)-4-oxobut-2-enoate
SMILESCN(C)C(=O)/C=C/C(=O)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H10F5NO3/c1-19(2)7(20)3-4-8(21)22-5-6-9(14)11(16)13(18)12(17)10(6)15/h3-4H,5H2,1-2H3/b4-3+
InChIKeyOTWMEKIYKLFHGX-ONEGZZNKSA-N
XLogP2.07
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.22
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2,3,4,5,6-pentafluorophenyl)methyl (E)-4-(dimethylamino)-4-oxobut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Fumaric acid, pentafluorobenzyl 3-methylbut-2-en-1-yl ester
CID 91698700
Fumaric acid, monoamide, N-allyl-, pentafluorobenzyl ester
CID 91727502
Fumaric acid, ethyl pentafluorobenzyl ester
CID 91727653
Pentafluorobenzyl acrylate
CID 2775925
3-Methylbut-2-enoic acid, pentafluorobenzyl ester
CID 91727488
(4-fluorophenyl)methyl N-methyl-N-prop-2-enylcarbamate
CID 58611888
3-Methyl-11-[(2,3,4,5,6-pentafluorophenyl)methoxy]undeca-2,4-dienamide
CID 139682434
(3,4-difluorophenyl)methyl N,N-dimethylcarbamate
CID 144355013
(2,3,4,5,6-pentafluorophenyl)methyl N,N-dimethylcarbamate
CID 170609713
(2,3,4,5,6-pentafluorophenyl)methyl (E)-2-ethenylpent-2-enoate
CID 174246817
benzyl 2,2,2-trifluoroacetate;N,N-dimethylmethanamine
CID 174431594
benzyl (E)-3-(1-methyl-6-oxo-3-pyridinyl)prop-2-enoate
CID 139262464

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl (E)-4-(dimethylamino)-4-oxobut-2-enoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl (E)-4-(dimethylamino)-4-oxobut-2-enoate (CID 91727500) is (2,3,4,5,6-pentafluorophenyl)methyl (E)-4-(dimethylamino)-4-oxobut-2-enoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl)methyl (E)-4-(dimethylamino)-4-oxobut-2-enoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl)methyl (E)-4-(dimethylamino)-4-oxobut-2-enoate is CN(C)C(=O)/C=C/C(=O)OCc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl)methyl (E)-4-(dimethylamino)-4-oxobut-2-enoate?
The InChIKey is OTWMEKIYKLFHGX-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H10F5NO3/c1-19(2)7(20)3-4-8(21)22-5-6-9(14)11(16)13(18)12(17)10(6)15/h3-4H,5H2,1-2H3/b4-3+.
What are the key properties of (2,3,4,5,6-pentafluorophenyl)methyl (E)-4-(dimethylamino)-4-oxobut-2-enoate?
(2,3,4,5,6-pentafluorophenyl)methyl (E)-4-(dimethylamino)-4-oxobut-2-enoate has a molecular weight of 323.22 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl)methyl (E)-4-(dimethylamino)-4-oxobut-2-enoate is sourced from PubChem (CID 91727500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).