4,6,7-trimethoxy-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[f][2]benzofuran-3-one

C21H25BO7 — CID 171059419

IUPAC4,6,7-trimethoxy-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[f][2]benzofuran-3-one
SMILESCOc1cc2c(OC)c3c(c(B4OC(C)(C)C(C)(C)O4)c2cc1OC)COC3=O
InChIInChI=1S/C21H25BO7/c1-20(2)21(3,4)29-22(28-20)17-11-8-14(24-5)15(25-6)9-12(11)18(26-7)16-13(17)10-27-19(16)23/h8-9H,10H2,1-7H3
InChIKeyNFSZRBXWGMHIGN-UHFFFAOYSA-N
MW400.24 g/mol
LogP2.84
Rot. Bonds4

About 4,6,7-trimethoxy-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[f][2]benzofuran-3-one

4,6,7-trimethoxy-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[f][2]benzofuran-3-one (PubChem CID 171059419) has the molecular formula C21H25BO7 and a molecular weight of 400.24 g/mol. Its IUPAC name is 4,6,7-trimethoxy-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[f][2]benzofuran-3-one.

Molecular Properties

Compound Name4,6,7-trimethoxy-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[f][2]benzofuran-3-one
PubChem CID171059419
Molecular FormulaC21H25BO7
Molecular Weight400.24 g/mol
Exact Mass400.17
IUPAC Name4,6,7-trimethoxy-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[f][2]benzofuran-3-one
SMILESCOc1cc2c(OC)c3c(c(B4OC(C)(C)C(C)(C)O4)c2cc1OC)COC3=O
InChIInChI=1S/C21H25BO7/c1-20(2)21(3,4)29-22(28-20)17-11-8-14(24-5)15(25-6)9-12(11)18(26-7)16-13(17)10-27-19(16)23/h8-9H,10H2,1-7H3
InChIKeyNFSZRBXWGMHIGN-UHFFFAOYSA-N
XLogP2.84
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.24
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6,7-trimethoxy-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[f][2]benzofuran-3-one?
The IUPAC name of 4,6,7-trimethoxy-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[f][2]benzofuran-3-one (CID 171059419) is 4,6,7-trimethoxy-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[f][2]benzofuran-3-one.
What is the SMILES notation for 4,6,7-trimethoxy-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[f][2]benzofuran-3-one?
The canonical SMILES for 4,6,7-trimethoxy-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[f][2]benzofuran-3-one is COc1cc2c(OC)c3c(c(B4OC(C)(C)C(C)(C)O4)c2cc1OC)COC3=O.
What is the InChIKey of 4,6,7-trimethoxy-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[f][2]benzofuran-3-one?
The InChIKey is NFSZRBXWGMHIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BO7/c1-20(2)21(3,4)29-22(28-20)17-11-8-14(24-5)15(25-6)9-12(11)18(26-7)16-13(17)10-27-19(16)23/h8-9H,10H2,1-7H3.
What are the key properties of 4,6,7-trimethoxy-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[f][2]benzofuran-3-one?
4,6,7-trimethoxy-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[f][2]benzofuran-3-one has a molecular weight of 400.24 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,7-trimethoxy-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[f][2]benzofuran-3-one is sourced from PubChem (CID 171059419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).