ethyl 4-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-3,5-dioxobicyclo[4.1.0]heptane-2-carboxylate

C21H22F2O8S — CID 67659960

IUPACethyl 4-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-3,5-dioxobicyclo[4.1.0]heptane-2-carboxylate
SMILESCCOC(=O)C1(C)C(=O)C(C(=O)c2ccc(S(C)(=O)=O)c(OC(F)F)c2C)C(=O)C2CC21
InChIInChI=1S/C21H22F2O8S/c1-5-30-19(27)21(3)12-8-11(12)16(25)14(18(21)26)15(24)10-6-7-13(32(4,28)29)17(9(10)2)31-20(22)23/h6-7,11-12,14,20H,5,8H2,1-4H3
InChIKeyYOZPOQHKTWLTQJ-UHFFFAOYSA-N
MW472.46 g/mol
LogP2.16
Rot. Bonds7

About ethyl 4-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-3,5-dioxobicyclo[4.1.0]heptane-2-carboxylate

ethyl 4-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-3,5-dioxobicyclo[4.1.0]heptane-2-carboxylate (PubChem CID 67659960) has the molecular formula C21H22F2O8S and a molecular weight of 472.46 g/mol. Its IUPAC name is ethyl 4-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-3,5-dioxobicyclo[4.1.0]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-3,5-dioxobicyclo[4.1.0]heptane-2-carboxylate
PubChem CID67659960
Molecular FormulaC21H22F2O8S
Molecular Weight472.46 g/mol
Exact Mass472.10
IUPAC Nameethyl 4-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-3,5-dioxobicyclo[4.1.0]heptane-2-carboxylate
SMILESCCOC(=O)C1(C)C(=O)C(C(=O)c2ccc(S(C)(=O)=O)c(OC(F)F)c2C)C(=O)C2CC21
InChIInChI=1S/C21H22F2O8S/c1-5-30-19(27)21(3)12-8-11(12)16(25)14(18(21)26)15(24)10-6-7-13(32(4,28)29)17(9(10)2)31-20(22)23/h6-7,11-12,14,20H,5,8H2,1-4H3
InChIKeyYOZPOQHKTWLTQJ-UHFFFAOYSA-N
XLogP2.16
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.46
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-3,5-dioxobicyclo[4.1.0]heptane-2-carboxylate?
The IUPAC name of ethyl 4-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-3,5-dioxobicyclo[4.1.0]heptane-2-carboxylate (CID 67659960) is ethyl 4-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-3,5-dioxobicyclo[4.1.0]heptane-2-carboxylate.
What is the SMILES notation for ethyl 4-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-3,5-dioxobicyclo[4.1.0]heptane-2-carboxylate?
The canonical SMILES for ethyl 4-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-3,5-dioxobicyclo[4.1.0]heptane-2-carboxylate is CCOC(=O)C1(C)C(=O)C(C(=O)c2ccc(S(C)(=O)=O)c(OC(F)F)c2C)C(=O)C2CC21.
What is the InChIKey of ethyl 4-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-3,5-dioxobicyclo[4.1.0]heptane-2-carboxylate?
The InChIKey is YOZPOQHKTWLTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2O8S/c1-5-30-19(27)21(3)12-8-11(12)16(25)14(18(21)26)15(24)10-6-7-13(32(4,28)29)17(9(10)2)31-20(22)23/h6-7,11-12,14,20H,5,8H2,1-4H3.
What are the key properties of ethyl 4-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-3,5-dioxobicyclo[4.1.0]heptane-2-carboxylate?
ethyl 4-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-3,5-dioxobicyclo[4.1.0]heptane-2-carboxylate has a molecular weight of 472.46 g/mol, XLogP of 2.16, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-3,5-dioxobicyclo[4.1.0]heptane-2-carboxylate is sourced from PubChem (CID 67659960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).