(2,3,4,5,6-pentafluorophenyl) 2-[2-methoxy-4-oxo-3-(2,4,6-trimethylphenyl)cyclopent-2-en-1-yl]acetate

C23H19F5O4 — CID 130362678

IUPAC(2,3,4,5,6-pentafluorophenyl) 2-[2-methoxy-4-oxo-3-(2,4,6-trimethylphenyl)cyclopent-2-en-1-yl]acetate
SMILESCOC1=C(c2c(C)cc(C)cc2C)C(=O)CC1CC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C23H19F5O4/c1-9-5-10(2)15(11(3)6-9)16-13(29)7-12(22(16)31-4)8-14(30)32-23-20(27)18(25)17(24)19(26)21(23)28/h5-6,12H,7-8H2,1-4H3
InChIKeyRYMUCSVAXQKGSK-UHFFFAOYSA-N
MW454.39 g/mol
LogP5.25
Rot. Bonds5

About (2,3,4,5,6-pentafluorophenyl) 2-[2-methoxy-4-oxo-3-(2,4,6-trimethylphenyl)cyclopent-2-en-1-yl]acetate

(2,3,4,5,6-pentafluorophenyl) 2-[2-methoxy-4-oxo-3-(2,4,6-trimethylphenyl)cyclopent-2-en-1-yl]acetate (PubChem CID 130362678) has the molecular formula C23H19F5O4 and a molecular weight of 454.39 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 2-[2-methoxy-4-oxo-3-(2,4,6-trimethylphenyl)cyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 2-[2-methoxy-4-oxo-3-(2,4,6-trimethylphenyl)cyclopent-2-en-1-yl]acetate
PubChem CID130362678
Molecular FormulaC23H19F5O4
Molecular Weight454.39 g/mol
Exact Mass454.12
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 2-[2-methoxy-4-oxo-3-(2,4,6-trimethylphenyl)cyclopent-2-en-1-yl]acetate
SMILESCOC1=C(c2c(C)cc(C)cc2C)C(=O)CC1CC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C23H19F5O4/c1-9-5-10(2)15(11(3)6-9)16-13(29)7-12(22(16)31-4)8-14(30)32-23-20(27)18(25)17(24)19(26)21(23)28/h5-6,12H,7-8H2,1-4H3
InChIKeyRYMUCSVAXQKGSK-UHFFFAOYSA-N
XLogP5.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.39
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2,3,4,5,6-pentafluorophenyl) 2-[2-methoxy-4-oxo-3-(2,4,6-trimethylphenyl)cyclopent-2-en-1-yl]acetate 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

4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one
CID 130362752
N-[2-[3-(2-bromo-4,6-dimethylphenyl)-2-methoxy-4-oxocyclopent-2-en-1-yl]ethyl]-5,5-dimethyl-4H-1,2-oxazole-3-carboxamide
CID 130362787
3-ethoxy-5-(hydroxymethyl)-2-(2,4,6-trimethylphenyl)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one
CID 118680669
3-amino-N-(2-methoxy-3,5-dimethylphenyl)-N-methylcyclobutane-1-carboxamide
CID 115161425
5-[cyclopropyl(hydroxy)methyl]-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one
CID 66868045
methyl 2-(5-bromo-7-fluoro-3-oxo-1,2-dihydroinden-1-yl)acetate
CID 118421284
[(2R,6S)-8-ethyl-5-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] cyclopropanecarboxylate
CID 143758932
methyl 4-methoxy-3-(2-methoxy-4,6-dimethylphenyl)-2-oxocyclopent-3-ene-1-carboxylate
CID 156689858
(2,3,4,5,6-pentafluorophenyl) 2-(4-methylphenoxy)acetate
CID 59908009
(2,3,4,5,6-pentafluorophenyl) 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate
CID 89191791
[2-(2,6-diethyl-4-methylphenyl)-5-(1,3-dioxolan-2-yl)-3-oxo-4,5,6,6a-tetrahydro-3aH-pentalen-1-yl] acetate
CID 69179550
[1-methoxy-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] cyclopropanecarboxylate
CID 139860150

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-[2-methoxy-4-oxo-3-(2,4,6-trimethylphenyl)cyclopent-2-en-1-yl]acetate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-[2-methoxy-4-oxo-3-(2,4,6-trimethylphenyl)cyclopent-2-en-1-yl]acetate (CID 130362678) is (2,3,4,5,6-pentafluorophenyl) 2-[2-methoxy-4-oxo-3-(2,4,6-trimethylphenyl)cyclopent-2-en-1-yl]acetate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 2-[2-methoxy-4-oxo-3-(2,4,6-trimethylphenyl)cyclopent-2-en-1-yl]acetate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 2-[2-methoxy-4-oxo-3-(2,4,6-trimethylphenyl)cyclopent-2-en-1-yl]acetate is COC1=C(c2c(C)cc(C)cc2C)C(=O)CC1CC(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 2-[2-methoxy-4-oxo-3-(2,4,6-trimethylphenyl)cyclopent-2-en-1-yl]acetate?
The InChIKey is RYMUCSVAXQKGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F5O4/c1-9-5-10(2)15(11(3)6-9)16-13(29)7-12(22(16)31-4)8-14(30)32-23-20(27)18(25)17(24)19(26)21(23)28/h5-6,12H,7-8H2,1-4H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 2-[2-methoxy-4-oxo-3-(2,4,6-trimethylphenyl)cyclopent-2-en-1-yl]acetate?
(2,3,4,5,6-pentafluorophenyl) 2-[2-methoxy-4-oxo-3-(2,4,6-trimethylphenyl)cyclopent-2-en-1-yl]acetate has a molecular weight of 454.39 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 2-[2-methoxy-4-oxo-3-(2,4,6-trimethylphenyl)cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 130362678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).