methyl 4-[5-(5-methylfuran-2-yl)-1-benzofuran-3-yl]benzoate

C21H16O4 — CID 45482715

IUPACmethyl 4-[5-(5-methylfuran-2-yl)-1-benzofuran-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1
InChIInChI=1S/C21H16O4/c1-13-3-9-19(25-13)16-8-10-20-17(11-16)18(12-24-20)14-4-6-15(7-5-14)21(22)23-2/h3-12H,1-2H3
InChIKeyKYCYTEMIIRTWRD-UHFFFAOYSA-N
MW332.36 g/mol
LogP5.45
Rot. Bonds3

About methyl 4-[5-(5-methylfuran-2-yl)-1-benzofuran-3-yl]benzoate

methyl 4-[5-(5-methylfuran-2-yl)-1-benzofuran-3-yl]benzoate (PubChem CID 45482715) has the molecular formula C21H16O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is methyl 4-[5-(5-methylfuran-2-yl)-1-benzofuran-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-(5-methylfuran-2-yl)-1-benzofuran-3-yl]benzoate
PubChem CID45482715
Molecular FormulaC21H16O4
Molecular Weight332.36 g/mol
Exact Mass332.10
IUPAC Namemethyl 4-[5-(5-methylfuran-2-yl)-1-benzofuran-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1
InChIInChI=1S/C21H16O4/c1-13-3-9-19(25-13)16-8-10-20-17(11-16)18(12-24-20)14-4-6-15(7-5-14)21(22)23-2/h3-12H,1-2H3
InChIKeyKYCYTEMIIRTWRD-UHFFFAOYSA-N
XLogP5.45
TPSA52.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.36
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(5-methylfuran-2-yl)-1-benzofuran-3-yl]benzoate?
The IUPAC name of methyl 4-[5-(5-methylfuran-2-yl)-1-benzofuran-3-yl]benzoate (CID 45482715) is methyl 4-[5-(5-methylfuran-2-yl)-1-benzofuran-3-yl]benzoate.
What is the SMILES notation for methyl 4-[5-(5-methylfuran-2-yl)-1-benzofuran-3-yl]benzoate?
The canonical SMILES for methyl 4-[5-(5-methylfuran-2-yl)-1-benzofuran-3-yl]benzoate is COC(=O)c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1.
What is the InChIKey of methyl 4-[5-(5-methylfuran-2-yl)-1-benzofuran-3-yl]benzoate?
The InChIKey is KYCYTEMIIRTWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O4/c1-13-3-9-19(25-13)16-8-10-20-17(11-16)18(12-24-20)14-4-6-15(7-5-14)21(22)23-2/h3-12H,1-2H3.
What are the key properties of methyl 4-[5-(5-methylfuran-2-yl)-1-benzofuran-3-yl]benzoate?
methyl 4-[5-(5-methylfuran-2-yl)-1-benzofuran-3-yl]benzoate has a molecular weight of 332.36 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(5-methylfuran-2-yl)-1-benzofuran-3-yl]benzoate is sourced from PubChem (CID 45482715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).