bis[1-[2-[2-(5-methoxy-1-benzofuran-6-yl)ethoxy]ethyl]pyrrolidin-3-yl] oxalate

C36H44N2O10 — CID 66588437

IUPACbis[1-[2-[2-(5-methoxy-1-benzofuran-6-yl)ethoxy]ethyl]pyrrolidin-3-yl] oxalate
SMILESCOc1cc2ccoc2cc1CCOCCN1CCC(OC(=O)C(=O)OC2CCN(CCOCCc3cc4occc4cc3OC)C2)C1
InChIInChI=1S/C36H44N2O10/c1-41-31-19-27-7-15-45-33(27)21-25(31)5-13-43-17-11-37-9-3-29(23-37)47-35(39)36(40)48-30-4-10-38(24-30)12-18-44-14-6-26-22-34-28(8-16-46-34)20-32(26)42-2/h7-8,15-16,19-22,29-30H,3-6,9-14,17-18,23-24H2,1-2H3
InChIKeyPANUKZLNWRYGGF-UHFFFAOYSA-N
MW664.75 g/mol
LogP4.25
Rot. Bonds16

About bis[1-[2-[2-(5-methoxy-1-benzofuran-6-yl)ethoxy]ethyl]pyrrolidin-3-yl] oxalate

bis[1-[2-[2-(5-methoxy-1-benzofuran-6-yl)ethoxy]ethyl]pyrrolidin-3-yl] oxalate (PubChem CID 66588437) has the molecular formula C36H44N2O10 and a molecular weight of 664.75 g/mol. Its IUPAC name is bis[1-[2-[2-(5-methoxy-1-benzofuran-6-yl)ethoxy]ethyl]pyrrolidin-3-yl] oxalate.

Molecular Properties

Compound Namebis[1-[2-[2-(5-methoxy-1-benzofuran-6-yl)ethoxy]ethyl]pyrrolidin-3-yl] oxalate
PubChem CID66588437
Molecular FormulaC36H44N2O10
Molecular Weight664.75 g/mol
Exact Mass664.30
IUPAC Namebis[1-[2-[2-(5-methoxy-1-benzofuran-6-yl)ethoxy]ethyl]pyrrolidin-3-yl] oxalate
SMILESCOc1cc2ccoc2cc1CCOCCN1CCC(OC(=O)C(=O)OC2CCN(CCOCCc3cc4occc4cc3OC)C2)C1
InChIInChI=1S/C36H44N2O10/c1-41-31-19-27-7-15-45-33(27)21-25(31)5-13-43-17-11-37-9-3-29(23-37)47-35(39)36(40)48-30-4-10-38(24-30)12-18-44-14-6-26-22-34-28(8-16-46-34)20-32(26)42-2/h7-8,15-16,19-22,29-30H,3-6,9-14,17-18,23-24H2,1-2H3
InChIKeyPANUKZLNWRYGGF-UHFFFAOYSA-N
XLogP4.25
TPSA122.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.75
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[3-[(E)-3-(1-benzofuran-5-yl)prop-2-enoxy]propyl]pyrrolidin-3-yl]oxy-2-oxoacetic acid
CID 143322498
bis[1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]pyrrolidin-3-yl] oxalate
CID 66588412
2-(6-methoxy-1-benzofuran-5-yl)ethanol;2-[2-(6-methoxy-1-benzofuran-5-yl)ethoxy]acetic acid
CID 157262863
1-[2-[2-(1-benzofuran-5-yl)ethoxy]ethyl]piperidin-3-ol
CID 23107075
1-[2-[2-(1-benzofuran-5-yl)ethoxy]ethyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 139810806
2-(6-methoxy-1-benzofuran-5-yl)ethanamine;hydrochloride
CID 135381759
4-methoxy-1-[2-(2-phenylethoxy)ethyl]piperidine
CID 141183268
[(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate
CID 155160735
[4-(1-benzofuran-5-ylmethyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 56894959
2-[(3R)-3-methoxypyrrolidin-1-yl]ethyl benzoate
CID 130427918
1-(3-aminopyrrolidin-1-yl)-2-[2-(1-benzofuran-5-yl)ethoxy]ethanone
CID 23545566
bis(1-[2-(2-naphthalen-2-ylethoxy)ethyl]pyrrolidin-3-ol);oxalic acid
CID 158692371

Frequently Asked Questions

What is the IUPAC name of bis[1-[2-[2-(5-methoxy-1-benzofuran-6-yl)ethoxy]ethyl]pyrrolidin-3-yl] oxalate?
The IUPAC name of bis[1-[2-[2-(5-methoxy-1-benzofuran-6-yl)ethoxy]ethyl]pyrrolidin-3-yl] oxalate (CID 66588437) is bis[1-[2-[2-(5-methoxy-1-benzofuran-6-yl)ethoxy]ethyl]pyrrolidin-3-yl] oxalate.
What is the SMILES notation for bis[1-[2-[2-(5-methoxy-1-benzofuran-6-yl)ethoxy]ethyl]pyrrolidin-3-yl] oxalate?
The canonical SMILES for bis[1-[2-[2-(5-methoxy-1-benzofuran-6-yl)ethoxy]ethyl]pyrrolidin-3-yl] oxalate is COc1cc2ccoc2cc1CCOCCN1CCC(OC(=O)C(=O)OC2CCN(CCOCCc3cc4occc4cc3OC)C2)C1.
What is the InChIKey of bis[1-[2-[2-(5-methoxy-1-benzofuran-6-yl)ethoxy]ethyl]pyrrolidin-3-yl] oxalate?
The InChIKey is PANUKZLNWRYGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N2O10/c1-41-31-19-27-7-15-45-33(27)21-25(31)5-13-43-17-11-37-9-3-29(23-37)47-35(39)36(40)48-30-4-10-38(24-30)12-18-44-14-6-26-22-34-28(8-16-46-34)20-32(26)42-2/h7-8,15-16,19-22,29-30H,3-6,9-14,17-18,23-24H2,1-2H3.
What are the key properties of bis[1-[2-[2-(5-methoxy-1-benzofuran-6-yl)ethoxy]ethyl]pyrrolidin-3-yl] oxalate?
bis[1-[2-[2-(5-methoxy-1-benzofuran-6-yl)ethoxy]ethyl]pyrrolidin-3-yl] oxalate has a molecular weight of 664.75 g/mol, XLogP of 4.25, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-[2-[2-(5-methoxy-1-benzofuran-6-yl)ethoxy]ethyl]pyrrolidin-3-yl] oxalate is sourced from PubChem (CID 66588437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).