methyl 2-[5-(1-benzofuran-5-carbonyloxy)hexan-2-yl]-1-benzofuran-5-carboxylate

C25H24O6 — CID 91428482

IUPACmethyl 2-[5-(1-benzofuran-5-carbonyloxy)hexan-2-yl]-1-benzofuran-5-carboxylate
SMILESCOC(=O)c1ccc2oc(C(C)CCC(C)OC(=O)c3ccc4occc4c3)cc2c1
InChIInChI=1S/C25H24O6/c1-15(23-14-20-13-18(24(26)28-3)7-9-22(20)31-23)4-5-16(2)30-25(27)19-6-8-21-17(12-19)10-11-29-21/h6-16H,4-5H2,1-3H3
InChIKeyHHFUDRULAIPDEY-UHFFFAOYSA-N
MW420.46 g/mol
LogP6.09
Rot. Bonds7

About methyl 2-[5-(1-benzofuran-5-carbonyloxy)hexan-2-yl]-1-benzofuran-5-carboxylate

methyl 2-[5-(1-benzofuran-5-carbonyloxy)hexan-2-yl]-1-benzofuran-5-carboxylate (PubChem CID 91428482) has the molecular formula C25H24O6 and a molecular weight of 420.46 g/mol. Its IUPAC name is methyl 2-[5-(1-benzofuran-5-carbonyloxy)hexan-2-yl]-1-benzofuran-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[5-(1-benzofuran-5-carbonyloxy)hexan-2-yl]-1-benzofuran-5-carboxylate
PubChem CID91428482
Molecular FormulaC25H24O6
Molecular Weight420.46 g/mol
Exact Mass420.16
IUPAC Namemethyl 2-[5-(1-benzofuran-5-carbonyloxy)hexan-2-yl]-1-benzofuran-5-carboxylate
SMILESCOC(=O)c1ccc2oc(C(C)CCC(C)OC(=O)c3ccc4occc4c3)cc2c1
InChIInChI=1S/C25H24O6/c1-15(23-14-20-13-18(24(26)28-3)7-9-22(20)31-23)4-5-16(2)30-25(27)19-6-8-21-17(12-19)10-11-29-21/h6-16H,4-5H2,1-3H3
InChIKeyHHFUDRULAIPDEY-UHFFFAOYSA-N
XLogP6.09
TPSA78.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.46
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(1-benzofuran-5-carbonyloxy)hexan-2-yl]-1-benzofuran-5-carboxylate?
The IUPAC name of methyl 2-[5-(1-benzofuran-5-carbonyloxy)hexan-2-yl]-1-benzofuran-5-carboxylate (CID 91428482) is methyl 2-[5-(1-benzofuran-5-carbonyloxy)hexan-2-yl]-1-benzofuran-5-carboxylate.
What is the SMILES notation for methyl 2-[5-(1-benzofuran-5-carbonyloxy)hexan-2-yl]-1-benzofuran-5-carboxylate?
The canonical SMILES for methyl 2-[5-(1-benzofuran-5-carbonyloxy)hexan-2-yl]-1-benzofuran-5-carboxylate is COC(=O)c1ccc2oc(C(C)CCC(C)OC(=O)c3ccc4occc4c3)cc2c1.
What is the InChIKey of methyl 2-[5-(1-benzofuran-5-carbonyloxy)hexan-2-yl]-1-benzofuran-5-carboxylate?
The InChIKey is HHFUDRULAIPDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O6/c1-15(23-14-20-13-18(24(26)28-3)7-9-22(20)31-23)4-5-16(2)30-25(27)19-6-8-21-17(12-19)10-11-29-21/h6-16H,4-5H2,1-3H3.
What are the key properties of methyl 2-[5-(1-benzofuran-5-carbonyloxy)hexan-2-yl]-1-benzofuran-5-carboxylate?
methyl 2-[5-(1-benzofuran-5-carbonyloxy)hexan-2-yl]-1-benzofuran-5-carboxylate has a molecular weight of 420.46 g/mol, XLogP of 6.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(1-benzofuran-5-carbonyloxy)hexan-2-yl]-1-benzofuran-5-carboxylate is sourced from PubChem (CID 91428482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).