4-(difluoromethoxy)-5-(2,5-dioxooxolan-3-yl)-5-methyl-4,9b-dihydro-3aH-benzo[e][2]benzofuran-1,3-dione

C18H14F2O7 — CID 139987127

IUPAC4-(difluoromethoxy)-5-(2,5-dioxooxolan-3-yl)-5-methyl-4,9b-dihydro-3aH-benzo[e][2]benzofuran-1,3-dione
SMILESCC1(C2CC(=O)OC2=O)c2ccccc2C2C(=O)OC(=O)C2C1OC(F)F
InChIInChI=1S/C18H14F2O7/c1-18(9-6-10(21)25-14(9)22)8-5-3-2-4-7(8)11-12(13(18)26-17(19)20)16(24)27-15(11)23/h2-5,9,11-13,17H,6H2,1H3
InChIKeyRUERLRWNUUZTKD-UHFFFAOYSA-N
MW380.30 g/mol
LogP1.44
Rot. Bonds3

About 4-(difluoromethoxy)-5-(2,5-dioxooxolan-3-yl)-5-methyl-4,9b-dihydro-3aH-benzo[e][2]benzofuran-1,3-dione

4-(difluoromethoxy)-5-(2,5-dioxooxolan-3-yl)-5-methyl-4,9b-dihydro-3aH-benzo[e][2]benzofuran-1,3-dione (PubChem CID 139987127) has the molecular formula C18H14F2O7 and a molecular weight of 380.30 g/mol. Its IUPAC name is 4-(difluoromethoxy)-5-(2,5-dioxooxolan-3-yl)-5-methyl-4,9b-dihydro-3aH-benzo[e][2]benzofuran-1,3-dione.

Molecular Properties

Compound Name4-(difluoromethoxy)-5-(2,5-dioxooxolan-3-yl)-5-methyl-4,9b-dihydro-3aH-benzo[e][2]benzofuran-1,3-dione
PubChem CID139987127
Molecular FormulaC18H14F2O7
Molecular Weight380.30 g/mol
Exact Mass380.07
IUPAC Name4-(difluoromethoxy)-5-(2,5-dioxooxolan-3-yl)-5-methyl-4,9b-dihydro-3aH-benzo[e][2]benzofuran-1,3-dione
SMILESCC1(C2CC(=O)OC2=O)c2ccccc2C2C(=O)OC(=O)C2C1OC(F)F
InChIInChI=1S/C18H14F2O7/c1-18(9-6-10(21)25-14(9)22)8-5-3-2-4-7(8)11-12(13(18)26-17(19)20)16(24)27-15(11)23/h2-5,9,11-13,17H,6H2,1H3
InChIKeyRUERLRWNUUZTKD-UHFFFAOYSA-N
XLogP1.44
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.30
LogP ≤ 51.44
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 4-(difluoromethoxy)-5-(2,5-dioxooxolan-3-yl)-5-methyl-4,9b-dihydro-3aH-benzo[e][2]benzofuran-1,3-dione?
The IUPAC name of 4-(difluoromethoxy)-5-(2,5-dioxooxolan-3-yl)-5-methyl-4,9b-dihydro-3aH-benzo[e][2]benzofuran-1,3-dione (CID 139987127) is 4-(difluoromethoxy)-5-(2,5-dioxooxolan-3-yl)-5-methyl-4,9b-dihydro-3aH-benzo[e][2]benzofuran-1,3-dione.
What is the SMILES notation for 4-(difluoromethoxy)-5-(2,5-dioxooxolan-3-yl)-5-methyl-4,9b-dihydro-3aH-benzo[e][2]benzofuran-1,3-dione?
The canonical SMILES for 4-(difluoromethoxy)-5-(2,5-dioxooxolan-3-yl)-5-methyl-4,9b-dihydro-3aH-benzo[e][2]benzofuran-1,3-dione is CC1(C2CC(=O)OC2=O)c2ccccc2C2C(=O)OC(=O)C2C1OC(F)F.
What is the InChIKey of 4-(difluoromethoxy)-5-(2,5-dioxooxolan-3-yl)-5-methyl-4,9b-dihydro-3aH-benzo[e][2]benzofuran-1,3-dione?
The InChIKey is RUERLRWNUUZTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2O7/c1-18(9-6-10(21)25-14(9)22)8-5-3-2-4-7(8)11-12(13(18)26-17(19)20)16(24)27-15(11)23/h2-5,9,11-13,17H,6H2,1H3.
What are the key properties of 4-(difluoromethoxy)-5-(2,5-dioxooxolan-3-yl)-5-methyl-4,9b-dihydro-3aH-benzo[e][2]benzofuran-1,3-dione?
4-(difluoromethoxy)-5-(2,5-dioxooxolan-3-yl)-5-methyl-4,9b-dihydro-3aH-benzo[e][2]benzofuran-1,3-dione has a molecular weight of 380.30 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-5-(2,5-dioxooxolan-3-yl)-5-methyl-4,9b-dihydro-3aH-benzo[e][2]benzofuran-1,3-dione is sourced from PubChem (CID 139987127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).