methyl 6-acetyloxy-4-methylnaphtho[2,1-b][1]benzofuran-3-carboxylate

C21H16O5 — CID 67605191

IUPACmethyl 6-acetyloxy-4-methylnaphtho[2,1-b][1]benzofuran-3-carboxylate
SMILESCOC(=O)c1ccc2c(cc(OC(C)=O)c3oc4ccccc4c32)c1C
InChIInChI=1S/C21H16O5/c1-11-13(21(23)24-3)8-9-14-16(11)10-18(25-12(2)22)20-19(14)15-6-4-5-7-17(15)26-20/h4-10H,1-3H3
InChIKeyZIRVQJUUCIBFLB-UHFFFAOYSA-N
MW348.35 g/mol
LogP4.76
Rot. Bonds2

About methyl 6-acetyloxy-4-methylnaphtho[2,1-b][1]benzofuran-3-carboxylate

methyl 6-acetyloxy-4-methylnaphtho[2,1-b][1]benzofuran-3-carboxylate (PubChem CID 67605191) has the molecular formula C21H16O5 and a molecular weight of 348.35 g/mol. Its IUPAC name is methyl 6-acetyloxy-4-methylnaphtho[2,1-b][1]benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-acetyloxy-4-methylnaphtho[2,1-b][1]benzofuran-3-carboxylate
PubChem CID67605191
Molecular FormulaC21H16O5
Molecular Weight348.35 g/mol
Exact Mass348.10
IUPAC Namemethyl 6-acetyloxy-4-methylnaphtho[2,1-b][1]benzofuran-3-carboxylate
SMILESCOC(=O)c1ccc2c(cc(OC(C)=O)c3oc4ccccc4c32)c1C
InChIInChI=1S/C21H16O5/c1-11-13(21(23)24-3)8-9-14-16(11)10-18(25-12(2)22)20-19(14)15-6-4-5-7-17(15)26-20/h4-10H,1-3H3
InChIKeyZIRVQJUUCIBFLB-UHFFFAOYSA-N
XLogP4.76
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-acetyloxy-4-methylnaphtho[2,1-b][1]benzofuran-3-carboxylate?
The IUPAC name of methyl 6-acetyloxy-4-methylnaphtho[2,1-b][1]benzofuran-3-carboxylate (CID 67605191) is methyl 6-acetyloxy-4-methylnaphtho[2,1-b][1]benzofuran-3-carboxylate.
What is the SMILES notation for methyl 6-acetyloxy-4-methylnaphtho[2,1-b][1]benzofuran-3-carboxylate?
The canonical SMILES for methyl 6-acetyloxy-4-methylnaphtho[2,1-b][1]benzofuran-3-carboxylate is COC(=O)c1ccc2c(cc(OC(C)=O)c3oc4ccccc4c32)c1C.
What is the InChIKey of methyl 6-acetyloxy-4-methylnaphtho[2,1-b][1]benzofuran-3-carboxylate?
The InChIKey is ZIRVQJUUCIBFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O5/c1-11-13(21(23)24-3)8-9-14-16(11)10-18(25-12(2)22)20-19(14)15-6-4-5-7-17(15)26-20/h4-10H,1-3H3.
What are the key properties of methyl 6-acetyloxy-4-methylnaphtho[2,1-b][1]benzofuran-3-carboxylate?
methyl 6-acetyloxy-4-methylnaphtho[2,1-b][1]benzofuran-3-carboxylate has a molecular weight of 348.35 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-acetyloxy-4-methylnaphtho[2,1-b][1]benzofuran-3-carboxylate is sourced from PubChem (CID 67605191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).