2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-(2-pyridin-4-ylethyl)pyrrol-2-yl]cyclobutane-1,3-diolate

C40H54N4O8-2 — CID 158113031

IUPAC2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-(2-pyridin-4-ylethyl)pyrrol-2-yl]cyclobutane-1,3-diolate
SMILESCOCCOCCOCCn1c(CCc2ccncc2)ccc1C1C([O-])C(c2ccc(CCc3ccncc3)n2CCOCCOCCOC)C1[O-]
InChIInChI=1S/C40H54N4O8/c1-47-23-25-51-29-27-49-21-19-43-33(5-3-31-11-15-41-16-12-31)7-9-35(43)37-39(45)38(40(37)46)36-10-8-34(6-4-32-13-17-42-18-14-32)44(36)20-22-50-28-30-52-26-24-48-2/h7-18,37-40H,3-6,19-30H2,1-2H3/q-2
InChIKeyDKFIDRZMTTXCQG-UHFFFAOYSA-N
MW718.89 g/mol
LogP2.35
Rot. Bonds26

About 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-(2-pyridin-4-ylethyl)pyrrol-2-yl]cyclobutane-1,3-diolate

2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-(2-pyridin-4-ylethyl)pyrrol-2-yl]cyclobutane-1,3-diolate (PubChem CID 158113031) has the molecular formula C40H54N4O8-2 and a molecular weight of 718.89 g/mol. Its IUPAC name is 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-(2-pyridin-4-ylethyl)pyrrol-2-yl]cyclobutane-1,3-diolate.

Molecular Properties

Compound Name2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-(2-pyridin-4-ylethyl)pyrrol-2-yl]cyclobutane-1,3-diolate
PubChem CID158113031
Molecular FormulaC40H54N4O8-2
Molecular Weight718.89 g/mol
Exact Mass718.40
IUPAC Name2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-(2-pyridin-4-ylethyl)pyrrol-2-yl]cyclobutane-1,3-diolate
SMILESCOCCOCCOCCn1c(CCc2ccncc2)ccc1C1C([O-])C(c2ccc(CCc3ccncc3)n2CCOCCOCCOC)C1[O-]
InChIInChI=1S/C40H54N4O8/c1-47-23-25-51-29-27-49-21-19-43-33(5-3-31-11-15-41-16-12-31)7-9-35(43)37-39(45)38(40(37)46)36-10-8-34(6-4-32-13-17-42-18-14-32)44(36)20-22-50-28-30-52-26-24-48-2/h7-18,37-40H,3-6,19-30H2,1-2H3/q-2
InChIKeyDKFIDRZMTTXCQG-UHFFFAOYSA-N
XLogP2.35
TPSA137.14 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.89
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

3-[[(2S,3S)-3-(2-methoxyethoxy)-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridine
CID 97470578
2,4-Bis[1-[2-(2-butoxyethoxy)ethyl]-2-methylindol-3-yl]cyclobutane-1,3-diolate
CID 58615776
2-[3-(dimethylamino)-1-phenyl-1-pyridin-2-ylpropan-2-yl]oxy-N,N-dimethyl-3-phenyl-3-pyridin-2-ylpropan-1-amine
CID 68666892
2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-yl]-3-methylperoxycyclobuta-1,3-dien-1-ol
CID 156523949
2,4-Bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-(2-pyridin-4-ylethyl)pyrrol-2-yl]cyclobutane-1,3-diol
CID 156523951
2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-yl]cyclobutane-1,3-diol
CID 156524019
2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-yl]cyclobutane-1,3-diolate
CID 158599146
2,4-Bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-(2-pyridin-4-ylethyl)pyrrol-2-yl]cyclobutane-1,3-diolate
CID 159970466
2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-yl]cyclobutane-1,3-diolate
CID 161899460
2,4-Bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-(2-pyridin-4-ylethyl)pyrrol-2-yl]cyclobutane-1,3-diolate
CID 162053111
3-[(3S)-oxolan-3-yl]-6-propan-2-yl-2-[[3-[(4R)-4-[6-propan-2-yl-2-(pyrrolidin-1-ylmethyl)-3-pyridinyl]oxolan-3-yl]oxyazetidin-1-yl]methyl]pyridine
CID 169692606
2-Methyl-1-[2-[2-[2-[2-(2-methylindolizin-1-yl)ethoxy]ethoxy]ethoxy]ethyl]indolizine
CID 10598232

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-(2-pyridin-4-ylethyl)pyrrol-2-yl]cyclobutane-1,3-diolate?
The IUPAC name of 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-(2-pyridin-4-ylethyl)pyrrol-2-yl]cyclobutane-1,3-diolate (CID 158113031) is 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-(2-pyridin-4-ylethyl)pyrrol-2-yl]cyclobutane-1,3-diolate.
What is the SMILES notation for 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-(2-pyridin-4-ylethyl)pyrrol-2-yl]cyclobutane-1,3-diolate?
The canonical SMILES for 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-(2-pyridin-4-ylethyl)pyrrol-2-yl]cyclobutane-1,3-diolate is COCCOCCOCCn1c(CCc2ccncc2)ccc1C1C([O-])C(c2ccc(CCc3ccncc3)n2CCOCCOCCOC)C1[O-].
What is the InChIKey of 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-(2-pyridin-4-ylethyl)pyrrol-2-yl]cyclobutane-1,3-diolate?
The InChIKey is DKFIDRZMTTXCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54N4O8/c1-47-23-25-51-29-27-49-21-19-43-33(5-3-31-11-15-41-16-12-31)7-9-35(43)37-39(45)38(40(37)46)36-10-8-34(6-4-32-13-17-42-18-14-32)44(36)20-22-50-28-30-52-26-24-48-2/h7-18,37-40H,3-6,19-30H2,1-2H3/q-2.
What are the key properties of 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-(2-pyridin-4-ylethyl)pyrrol-2-yl]cyclobutane-1,3-diolate?
2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-(2-pyridin-4-ylethyl)pyrrol-2-yl]cyclobutane-1,3-diolate has a molecular weight of 718.89 g/mol, XLogP of 2.35, 26 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-(2-pyridin-4-ylethyl)pyrrol-2-yl]cyclobutane-1,3-diolate is sourced from PubChem (CID 158113031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).