3-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-5-methoxy-5-methylbicyclo[4.1.0]heptane-2,4-dione

C19H20F2O7S — CID 18940340

IUPAC3-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-5-methoxy-5-methylbicyclo[4.1.0]heptane-2,4-dione
SMILESCOC1(C)C(=O)C(C(=O)c2ccc(S(C)(=O)=O)c(OC(F)F)c2C)C(=O)C2CC21
InChIInChI=1S/C19H20F2O7S/c1-8-9(5-6-12(29(4,25)26)16(8)28-18(20)21)14(22)13-15(23)10-7-11(10)19(2,27-3)17(13)24/h5-6,10-11,13,18H,7H2,1-4H3
InChIKeyIICQGICOEPHRFT-UHFFFAOYSA-N
MW430.43 g/mol
LogP1.99
Rot. Bonds6

About 3-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-5-methoxy-5-methylbicyclo[4.1.0]heptane-2,4-dione

3-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-5-methoxy-5-methylbicyclo[4.1.0]heptane-2,4-dione (PubChem CID 18940340) has the molecular formula C19H20F2O7S and a molecular weight of 430.43 g/mol. Its IUPAC name is 3-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-5-methoxy-5-methylbicyclo[4.1.0]heptane-2,4-dione.

Molecular Properties

Compound Name3-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-5-methoxy-5-methylbicyclo[4.1.0]heptane-2,4-dione
PubChem CID18940340
Molecular FormulaC19H20F2O7S
Molecular Weight430.43 g/mol
Exact Mass430.09
IUPAC Name3-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-5-methoxy-5-methylbicyclo[4.1.0]heptane-2,4-dione
SMILESCOC1(C)C(=O)C(C(=O)c2ccc(S(C)(=O)=O)c(OC(F)F)c2C)C(=O)C2CC21
InChIInChI=1S/C19H20F2O7S/c1-8-9(5-6-12(29(4,25)26)16(8)28-18(20)21)14(22)13-15(23)10-7-11(10)19(2,27-3)17(13)24/h5-6,10-11,13,18H,7H2,1-4H3
InChIKeyIICQGICOEPHRFT-UHFFFAOYSA-N
XLogP1.99
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 3-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-5-methoxy-5-methylbicyclo[4.1.0]heptane-2,4-dione?
The IUPAC name of 3-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-5-methoxy-5-methylbicyclo[4.1.0]heptane-2,4-dione (CID 18940340) is 3-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-5-methoxy-5-methylbicyclo[4.1.0]heptane-2,4-dione.
What is the SMILES notation for 3-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-5-methoxy-5-methylbicyclo[4.1.0]heptane-2,4-dione?
The canonical SMILES for 3-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-5-methoxy-5-methylbicyclo[4.1.0]heptane-2,4-dione is COC1(C)C(=O)C(C(=O)c2ccc(S(C)(=O)=O)c(OC(F)F)c2C)C(=O)C2CC21.
What is the InChIKey of 3-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-5-methoxy-5-methylbicyclo[4.1.0]heptane-2,4-dione?
The InChIKey is IICQGICOEPHRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2O7S/c1-8-9(5-6-12(29(4,25)26)16(8)28-18(20)21)14(22)13-15(23)10-7-11(10)19(2,27-3)17(13)24/h5-6,10-11,13,18H,7H2,1-4H3.
What are the key properties of 3-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-5-methoxy-5-methylbicyclo[4.1.0]heptane-2,4-dione?
3-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-5-methoxy-5-methylbicyclo[4.1.0]heptane-2,4-dione has a molecular weight of 430.43 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-5-methoxy-5-methylbicyclo[4.1.0]heptane-2,4-dione is sourced from PubChem (CID 18940340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).