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

C19H16F2O7 — CID 139987069

IUPAC4-(difluoromethoxymethyl)-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)C2C1COC(F)F
InChIInChI=1S/C19H16F2O7/c1-19(10-6-12(22)27-15(10)23)9-5-3-2-4-8(9)13-14(17(25)28-16(13)24)11(19)7-26-18(20)21/h2-5,10-11,13-14,18H,6-7H2,1H3
InChIKeyUPBKZUXESLBMDT-UHFFFAOYSA-N
MW394.33 g/mol
LogP1.69
Rot. Bonds4

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

4-(difluoromethoxymethyl)-5-(2,5-dioxooxolan-3-yl)-5-methyl-4,9b-dihydro-3aH-benzo[e][2]benzofuran-1,3-dione (PubChem CID 139987069) has the molecular formula C19H16F2O7 and a molecular weight of 394.33 g/mol. Its IUPAC name is 4-(difluoromethoxymethyl)-5-(2,5-dioxooxolan-3-yl)-5-methyl-4,9b-dihydro-3aH-benzo[e][2]benzofuran-1,3-dione.

Molecular Properties

Compound Name4-(difluoromethoxymethyl)-5-(2,5-dioxooxolan-3-yl)-5-methyl-4,9b-dihydro-3aH-benzo[e][2]benzofuran-1,3-dione
PubChem CID139987069
Molecular FormulaC19H16F2O7
Molecular Weight394.33 g/mol
Exact Mass394.09
IUPAC Name4-(difluoromethoxymethyl)-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)C2C1COC(F)F
InChIInChI=1S/C19H16F2O7/c1-19(10-6-12(22)27-15(10)23)9-5-3-2-4-8(9)13-14(17(25)28-16(13)24)11(19)7-26-18(20)21/h2-5,10-11,13-14,18H,6-7H2,1H3
InChIKeyUPBKZUXESLBMDT-UHFFFAOYSA-N
XLogP1.69
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.33
LogP ≤ 51.69
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-(difluoromethoxymethyl)-5-(2,5-dioxooxolan-3-yl)-5-methyl-4,9b-dihydro-3aH-benzo[e][2]benzofuran-1,3-dione?
The IUPAC name of 4-(difluoromethoxymethyl)-5-(2,5-dioxooxolan-3-yl)-5-methyl-4,9b-dihydro-3aH-benzo[e][2]benzofuran-1,3-dione (CID 139987069) is 4-(difluoromethoxymethyl)-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-(difluoromethoxymethyl)-5-(2,5-dioxooxolan-3-yl)-5-methyl-4,9b-dihydro-3aH-benzo[e][2]benzofuran-1,3-dione?
The canonical SMILES for 4-(difluoromethoxymethyl)-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)C2C1COC(F)F.
What is the InChIKey of 4-(difluoromethoxymethyl)-5-(2,5-dioxooxolan-3-yl)-5-methyl-4,9b-dihydro-3aH-benzo[e][2]benzofuran-1,3-dione?
The InChIKey is UPBKZUXESLBMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2O7/c1-19(10-6-12(22)27-15(10)23)9-5-3-2-4-8(9)13-14(17(25)28-16(13)24)11(19)7-26-18(20)21/h2-5,10-11,13-14,18H,6-7H2,1H3.
What are the key properties of 4-(difluoromethoxymethyl)-5-(2,5-dioxooxolan-3-yl)-5-methyl-4,9b-dihydro-3aH-benzo[e][2]benzofuran-1,3-dione?
4-(difluoromethoxymethyl)-5-(2,5-dioxooxolan-3-yl)-5-methyl-4,9b-dihydro-3aH-benzo[e][2]benzofuran-1,3-dione has a molecular weight of 394.33 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxymethyl)-5-(2,5-dioxooxolan-3-yl)-5-methyl-4,9b-dihydro-3aH-benzo[e][2]benzofuran-1,3-dione is sourced from PubChem (CID 139987069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).