bis[3-[2-[di(propan-2-yl)amino]ethyl]-1-benzofuran-4-yl] 2,2,4,4,7,7,9,9-octamethyldecanedioate

C50H76N2O6 — CID 168960174

IUPACbis[3-[2-[di(propan-2-yl)amino]ethyl]-1-benzofuran-4-yl] 2,2,4,4,7,7,9,9-octamethyldecanedioate
SMILESCC(C)N(CCc1coc2cccc(OC(=O)C(C)(C)CC(C)(C)CCC(C)(C)CC(C)(C)C(=O)Oc3cccc4occ(CCN(C(C)C)C(C)C)c34)c12)C(C)C
InChIInChI=1S/C50H76N2O6/c1-33(2)51(34(3)4)27-23-37-29-55-39-19-17-21-41(43(37)39)57-45(53)49(13,14)31-47(9,10)25-26-48(11,12)32-50(15,16)46(54)58-42-22-18-20-40-44(42)38(30-56-40)24-28-52(35(5)6)36(7)8/h17-22,29-30,33-36H,23-28,31-32H2,1-16H3
InChIKeyGRKKMDRVRYERTD-UHFFFAOYSA-N
MW801.17 g/mol
LogP12.68
Rot. Bonds21

About bis[3-[2-[di(propan-2-yl)amino]ethyl]-1-benzofuran-4-yl] 2,2,4,4,7,7,9,9-octamethyldecanedioate

bis[3-[2-[di(propan-2-yl)amino]ethyl]-1-benzofuran-4-yl] 2,2,4,4,7,7,9,9-octamethyldecanedioate (PubChem CID 168960174) has the molecular formula C50H76N2O6 and a molecular weight of 801.17 g/mol. Its IUPAC name is bis[3-[2-[di(propan-2-yl)amino]ethyl]-1-benzofuran-4-yl] 2,2,4,4,7,7,9,9-octamethyldecanedioate.

Molecular Properties

Compound Namebis[3-[2-[di(propan-2-yl)amino]ethyl]-1-benzofuran-4-yl] 2,2,4,4,7,7,9,9-octamethyldecanedioate
PubChem CID168960174
Molecular FormulaC50H76N2O6
Molecular Weight801.17 g/mol
Exact Mass800.57
IUPAC Namebis[3-[2-[di(propan-2-yl)amino]ethyl]-1-benzofuran-4-yl] 2,2,4,4,7,7,9,9-octamethyldecanedioate
SMILESCC(C)N(CCc1coc2cccc(OC(=O)C(C)(C)CC(C)(C)CCC(C)(C)CC(C)(C)C(=O)Oc3cccc4occ(CCN(C(C)C)C(C)C)c34)c12)C(C)C
InChIInChI=1S/C50H76N2O6/c1-33(2)51(34(3)4)27-23-37-29-55-39-19-17-21-41(43(37)39)57-45(53)49(13,14)31-47(9,10)25-26-48(11,12)32-50(15,16)46(54)58-42-22-18-20-40-44(42)38(30-56-40)24-28-52(35(5)6)36(7)8/h17-22,29-30,33-36H,23-28,31-32H2,1-16H3
InChIKeyGRKKMDRVRYERTD-UHFFFAOYSA-N
XLogP12.68
TPSA85.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.17
LogP ≤ 512.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 bis[3-[2-[di(propan-2-yl)amino]ethyl]-1-benzofuran-4-yl] 2,2,4,4,7,7,9,9-octamethyldecanedioate?
The IUPAC name of bis[3-[2-[di(propan-2-yl)amino]ethyl]-1-benzofuran-4-yl] 2,2,4,4,7,7,9,9-octamethyldecanedioate (CID 168960174) is bis[3-[2-[di(propan-2-yl)amino]ethyl]-1-benzofuran-4-yl] 2,2,4,4,7,7,9,9-octamethyldecanedioate.
What is the SMILES notation for bis[3-[2-[di(propan-2-yl)amino]ethyl]-1-benzofuran-4-yl] 2,2,4,4,7,7,9,9-octamethyldecanedioate?
The canonical SMILES for bis[3-[2-[di(propan-2-yl)amino]ethyl]-1-benzofuran-4-yl] 2,2,4,4,7,7,9,9-octamethyldecanedioate is CC(C)N(CCc1coc2cccc(OC(=O)C(C)(C)CC(C)(C)CCC(C)(C)CC(C)(C)C(=O)Oc3cccc4occ(CCN(C(C)C)C(C)C)c34)c12)C(C)C.
What is the InChIKey of bis[3-[2-[di(propan-2-yl)amino]ethyl]-1-benzofuran-4-yl] 2,2,4,4,7,7,9,9-octamethyldecanedioate?
The InChIKey is GRKKMDRVRYERTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H76N2O6/c1-33(2)51(34(3)4)27-23-37-29-55-39-19-17-21-41(43(37)39)57-45(53)49(13,14)31-47(9,10)25-26-48(11,12)32-50(15,16)46(54)58-42-22-18-20-40-44(42)38(30-56-40)24-28-52(35(5)6)36(7)8/h17-22,29-30,33-36H,23-28,31-32H2,1-16H3.
What are the key properties of bis[3-[2-[di(propan-2-yl)amino]ethyl]-1-benzofuran-4-yl] 2,2,4,4,7,7,9,9-octamethyldecanedioate?
bis[3-[2-[di(propan-2-yl)amino]ethyl]-1-benzofuran-4-yl] 2,2,4,4,7,7,9,9-octamethyldecanedioate has a molecular weight of 801.17 g/mol, XLogP of 12.68, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[2-[di(propan-2-yl)amino]ethyl]-1-benzofuran-4-yl] 2,2,4,4,7,7,9,9-octamethyldecanedioate is sourced from PubChem (CID 168960174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).