(3-methoxy-2-methyl-1,4-dioxobenzo[b][1]benzoxepin-7-yl) acetate

C18H14O6 — CID 11500793

IUPAC(3-methoxy-2-methyl-1,4-dioxobenzo[b][1]benzoxepin-7-yl) acetate
SMILESCOc1c(C)c(=O)c2oc3cccc(OC(C)=O)c3ccc=2c1=O
InChIInChI=1S/C18H14O6/c1-9-15(20)18-12(16(21)17(9)22-3)8-7-11-13(23-10(2)19)5-4-6-14(11)24-18/h4-8H,1-3H3
InChIKeyFMRBXSYCBKYUNQ-UHFFFAOYSA-N
MW326.30 g/mol
LogP2.12
Rot. Bonds2

About (3-methoxy-2-methyl-1,4-dioxobenzo[b][1]benzoxepin-7-yl) acetate

(3-methoxy-2-methyl-1,4-dioxobenzo[b][1]benzoxepin-7-yl) acetate (PubChem CID 11500793) has the molecular formula C18H14O6 and a molecular weight of 326.30 g/mol. Its IUPAC name is (3-methoxy-2-methyl-1,4-dioxobenzo[b][1]benzoxepin-7-yl) acetate.

Molecular Properties

Compound Name(3-methoxy-2-methyl-1,4-dioxobenzo[b][1]benzoxepin-7-yl) acetate
PubChem CID11500793
Molecular FormulaC18H14O6
Molecular Weight326.30 g/mol
Exact Mass326.08
IUPAC Name(3-methoxy-2-methyl-1,4-dioxobenzo[b][1]benzoxepin-7-yl) acetate
SMILESCOc1c(C)c(=O)c2oc3cccc(OC(C)=O)c3ccc=2c1=O
InChIInChI=1S/C18H14O6/c1-9-15(20)18-12(16(21)17(9)22-3)8-7-11-13(23-10(2)19)5-4-6-14(11)24-18/h4-8H,1-3H3
InChIKeyFMRBXSYCBKYUNQ-UHFFFAOYSA-N
XLogP2.12
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-methoxy-2-methyl-1,4-dioxobenzo[b][1]benzoxepin-7-yl) acetate?
The IUPAC name of (3-methoxy-2-methyl-1,4-dioxobenzo[b][1]benzoxepin-7-yl) acetate (CID 11500793) is (3-methoxy-2-methyl-1,4-dioxobenzo[b][1]benzoxepin-7-yl) acetate.
What is the SMILES notation for (3-methoxy-2-methyl-1,4-dioxobenzo[b][1]benzoxepin-7-yl) acetate?
The canonical SMILES for (3-methoxy-2-methyl-1,4-dioxobenzo[b][1]benzoxepin-7-yl) acetate is COc1c(C)c(=O)c2oc3cccc(OC(C)=O)c3ccc=2c1=O.
What is the InChIKey of (3-methoxy-2-methyl-1,4-dioxobenzo[b][1]benzoxepin-7-yl) acetate?
The InChIKey is FMRBXSYCBKYUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O6/c1-9-15(20)18-12(16(21)17(9)22-3)8-7-11-13(23-10(2)19)5-4-6-14(11)24-18/h4-8H,1-3H3.
What are the key properties of (3-methoxy-2-methyl-1,4-dioxobenzo[b][1]benzoxepin-7-yl) acetate?
(3-methoxy-2-methyl-1,4-dioxobenzo[b][1]benzoxepin-7-yl) acetate has a molecular weight of 326.30 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-2-methyl-1,4-dioxobenzo[b][1]benzoxepin-7-yl) acetate is sourced from PubChem (CID 11500793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).