(4-formyl-9-methoxy-5-methylbenzo[f][1]benzofuran-3-yl)methyl acetate

C18H16O5 — CID 23757119

IUPAC(4-formyl-9-methoxy-5-methylbenzo[f][1]benzofuran-3-yl)methyl acetate
SMILESCOc1c2cccc(C)c2c(C=O)c2c(COC(C)=O)coc12
InChIInChI=1S/C18H16O5/c1-10-5-4-6-13-15(10)14(7-19)16-12(8-22-11(2)20)9-23-18(16)17(13)21-3/h4-7,9H,8H2,1-3H3
InChIKeyOMGQCYHSAPWXMS-UHFFFAOYSA-N
MW312.32 g/mol
LogP3.78
Rot. Bonds4

About (4-formyl-9-methoxy-5-methylbenzo[f][1]benzofuran-3-yl)methyl acetate

(4-formyl-9-methoxy-5-methylbenzo[f][1]benzofuran-3-yl)methyl acetate (PubChem CID 23757119) has the molecular formula C18H16O5 and a molecular weight of 312.32 g/mol. Its IUPAC name is (4-formyl-9-methoxy-5-methylbenzo[f][1]benzofuran-3-yl)methyl acetate.

Molecular Properties

Compound Name(4-formyl-9-methoxy-5-methylbenzo[f][1]benzofuran-3-yl)methyl acetate
PubChem CID23757119
Molecular FormulaC18H16O5
Molecular Weight312.32 g/mol
Exact Mass312.10
IUPAC Name(4-formyl-9-methoxy-5-methylbenzo[f][1]benzofuran-3-yl)methyl acetate
SMILESCOc1c2cccc(C)c2c(C=O)c2c(COC(C)=O)coc12
InChIInChI=1S/C18H16O5/c1-10-5-4-6-13-15(10)14(7-19)16-12(8-22-11(2)20)9-23-18(16)17(13)21-3/h4-7,9H,8H2,1-3H3
InChIKeyOMGQCYHSAPWXMS-UHFFFAOYSA-N
XLogP3.78
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-formyl-9-methoxy-5-methylbenzo[f][1]benzofuran-3-yl)methyl acetate?
The IUPAC name of (4-formyl-9-methoxy-5-methylbenzo[f][1]benzofuran-3-yl)methyl acetate (CID 23757119) is (4-formyl-9-methoxy-5-methylbenzo[f][1]benzofuran-3-yl)methyl acetate.
What is the SMILES notation for (4-formyl-9-methoxy-5-methylbenzo[f][1]benzofuran-3-yl)methyl acetate?
The canonical SMILES for (4-formyl-9-methoxy-5-methylbenzo[f][1]benzofuran-3-yl)methyl acetate is COc1c2cccc(C)c2c(C=O)c2c(COC(C)=O)coc12.
What is the InChIKey of (4-formyl-9-methoxy-5-methylbenzo[f][1]benzofuran-3-yl)methyl acetate?
The InChIKey is OMGQCYHSAPWXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O5/c1-10-5-4-6-13-15(10)14(7-19)16-12(8-22-11(2)20)9-23-18(16)17(13)21-3/h4-7,9H,8H2,1-3H3.
What are the key properties of (4-formyl-9-methoxy-5-methylbenzo[f][1]benzofuran-3-yl)methyl acetate?
(4-formyl-9-methoxy-5-methylbenzo[f][1]benzofuran-3-yl)methyl acetate has a molecular weight of 312.32 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formyl-9-methoxy-5-methylbenzo[f][1]benzofuran-3-yl)methyl acetate is sourced from PubChem (CID 23757119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).