ethyl [1]benzofuro[5,6-b][1]benzofuran-2-carboxylate;ethyl 10-formyl-[1]benzofuro[5,6-b][1]benzofuran-2-carboxylate

C35H24O9 — CID 157408714

IUPACethyl [1]benzofuro[5,6-b][1]benzofuran-2-carboxylate;ethyl 10-formyl-[1]benzofuro[5,6-b][1]benzofuran-2-carboxylate
SMILESCCOC(=O)c1cc2c(C=O)c3oc4ccccc4c3cc2o1.CCOC(=O)c1cc2cc3oc4ccccc4c3cc2o1
InChIInChI=1S/C18H12O5.C17H12O4/c1-2-21-18(20)16-7-11-13(9-19)17-12(8-15(11)22-16)10-5-3-4-6-14(10)23-17;1-2-19-17(18)16-8-10-7-15-12(9-14(10)21-16)11-5-3-4-6-13(11)20-15/h3-9H,2H2,1H3;3-9H,2H2,1H3
InChIKeyBOAKFMRGOXVWEF-UHFFFAOYSA-N
MW588.57 g/mol
LogP8.83
Rot. Bonds5

About ethyl [1]benzofuro[5,6-b][1]benzofuran-2-carboxylate;ethyl 10-formyl-[1]benzofuro[5,6-b][1]benzofuran-2-carboxylate

ethyl [1]benzofuro[5,6-b][1]benzofuran-2-carboxylate;ethyl 10-formyl-[1]benzofuro[5,6-b][1]benzofuran-2-carboxylate (PubChem CID 157408714) has the molecular formula C35H24O9 and a molecular weight of 588.57 g/mol. Its IUPAC name is ethyl [1]benzofuro[5,6-b][1]benzofuran-2-carboxylate;ethyl 10-formyl-[1]benzofuro[5,6-b][1]benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl [1]benzofuro[5,6-b][1]benzofuran-2-carboxylate;ethyl 10-formyl-[1]benzofuro[5,6-b][1]benzofuran-2-carboxylate
PubChem CID157408714
Molecular FormulaC35H24O9
Molecular Weight588.57 g/mol
Exact Mass588.14
IUPAC Nameethyl [1]benzofuro[5,6-b][1]benzofuran-2-carboxylate;ethyl 10-formyl-[1]benzofuro[5,6-b][1]benzofuran-2-carboxylate
SMILESCCOC(=O)c1cc2c(C=O)c3oc4ccccc4c3cc2o1.CCOC(=O)c1cc2cc3oc4ccccc4c3cc2o1
InChIInChI=1S/C18H12O5.C17H12O4/c1-2-21-18(20)16-7-11-13(9-19)17-12(8-15(11)22-16)10-5-3-4-6-14(10)23-17;1-2-19-17(18)16-8-10-7-15-12(9-14(10)21-16)11-5-3-4-6-13(11)20-15/h3-9H,2H2,1H3;3-9H,2H2,1H3
InChIKeyBOAKFMRGOXVWEF-UHFFFAOYSA-N
XLogP8.83
TPSA122.23 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.57
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl [1]benzofuro[5,6-b][1]benzofuran-2-carboxylate;ethyl 10-formyl-[1]benzofuro[5,6-b][1]benzofuran-2-carboxylate with MolForge

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Related Compounds

ethyl benzo[e][1]benzofuran-2-carboxylate
CID 738036
ethyl 7-formyl-4,6-dimethoxy-1-benzofuran-2-carboxylate
CID 134924711
ethyl 5-formyl-6-hydroxy-1-benzofuran-2-carboxylate
CID 10823563
ethyl 6-bromo-7-formyl-4-oxochromene-2-carboxylate
CID 156537403
ethyl 4-(2-aminoethyl)-1-benzofuran-2-carboxylate
CID 23049270
ethyl 4-oxo-1H-[1]benzofuro[3,2-b]pyridine-2-carboxylate
CID 10777524
ethyl 3-methoxy-1-benzofuran-2-carboxylate
CID 10922024
ethyl dibenzofuran-1-carboxylate
CID 11858911
ethyl 9-(hydroxymethyl)-[1]benzofuro[3,2-e][1]benzofuran-2-carboxylate
CID 15170240
ethyl 6-(trifluoromethyl)-1-benzofuran-2-carboxylate
CID 90154398
ethyl 8-(hydroxymethyl)-[1]benzofuro[3,2-e][1]benzofuran-2-carboxylate
CID 15170239
ethyl 3-dibenzofuran-4-ylprop-2-enoate
CID 169481101

Frequently Asked Questions

What is the IUPAC name of ethyl [1]benzofuro[5,6-b][1]benzofuran-2-carboxylate;ethyl 10-formyl-[1]benzofuro[5,6-b][1]benzofuran-2-carboxylate?
The IUPAC name of ethyl [1]benzofuro[5,6-b][1]benzofuran-2-carboxylate;ethyl 10-formyl-[1]benzofuro[5,6-b][1]benzofuran-2-carboxylate (CID 157408714) is ethyl [1]benzofuro[5,6-b][1]benzofuran-2-carboxylate;ethyl 10-formyl-[1]benzofuro[5,6-b][1]benzofuran-2-carboxylate.
What is the SMILES notation for ethyl [1]benzofuro[5,6-b][1]benzofuran-2-carboxylate;ethyl 10-formyl-[1]benzofuro[5,6-b][1]benzofuran-2-carboxylate?
The canonical SMILES for ethyl [1]benzofuro[5,6-b][1]benzofuran-2-carboxylate;ethyl 10-formyl-[1]benzofuro[5,6-b][1]benzofuran-2-carboxylate is CCOC(=O)c1cc2c(C=O)c3oc4ccccc4c3cc2o1.CCOC(=O)c1cc2cc3oc4ccccc4c3cc2o1.
What is the InChIKey of ethyl [1]benzofuro[5,6-b][1]benzofuran-2-carboxylate;ethyl 10-formyl-[1]benzofuro[5,6-b][1]benzofuran-2-carboxylate?
The InChIKey is BOAKFMRGOXVWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12O5.C17H12O4/c1-2-21-18(20)16-7-11-13(9-19)17-12(8-15(11)22-16)10-5-3-4-6-14(10)23-17;1-2-19-17(18)16-8-10-7-15-12(9-14(10)21-16)11-5-3-4-6-13(11)20-15/h3-9H,2H2,1H3;3-9H,2H2,1H3.
What are the key properties of ethyl [1]benzofuro[5,6-b][1]benzofuran-2-carboxylate;ethyl 10-formyl-[1]benzofuro[5,6-b][1]benzofuran-2-carboxylate?
ethyl [1]benzofuro[5,6-b][1]benzofuran-2-carboxylate;ethyl 10-formyl-[1]benzofuro[5,6-b][1]benzofuran-2-carboxylate has a molecular weight of 588.57 g/mol, XLogP of 8.83, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [1]benzofuro[5,6-b][1]benzofuran-2-carboxylate;ethyl 10-formyl-[1]benzofuro[5,6-b][1]benzofuran-2-carboxylate is sourced from PubChem (CID 157408714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).