2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-yl]cyclobutane-1,3-diol

C40H52N4O8 — CID 156524019

IUPAC2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-yl]cyclobutane-1,3-diol
SMILESCOCCOCCOCCn1c(/C=C/c2ccncc2)ccc1C1C(O)C(c2ccc(/C=C/c3ccncc3)n2CCOCCOCCOC)C1O
InChIInChI=1S/C40H52N4O8/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/h3-18,37-40,45-46H,19-30H2,1-2H3/b5-3+,6-4+
InChIKeyKZLKPDXWGGYWBW-GGWOSOGESA-N
MW716.88 g/mol
LogP4.38
Rot. Bonds24

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

2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-yl]cyclobutane-1,3-diol (PubChem CID 156524019) has the molecular formula C40H52N4O8 and a molecular weight of 716.88 g/mol. Its IUPAC name is 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-yl]cyclobutane-1,3-diol.

Molecular Properties

Compound Name2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-yl]cyclobutane-1,3-diol
PubChem CID156524019
Molecular FormulaC40H52N4O8
Molecular Weight716.88 g/mol
Exact Mass716.38
IUPAC Name2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-yl]cyclobutane-1,3-diol
SMILESCOCCOCCOCCn1c(/C=C/c2ccncc2)ccc1C1C(O)C(c2ccc(/C=C/c3ccncc3)n2CCOCCOCCOC)C1O
InChIInChI=1S/C40H52N4O8/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/h3-18,37-40,45-46H,19-30H2,1-2H3/b5-3+,6-4+
InChIKeyKZLKPDXWGGYWBW-GGWOSOGESA-N
XLogP4.38
TPSA131.48 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.88
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-yl]cyclobutane-1,3-diol?
The IUPAC name of 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) is 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-yl]cyclobutane-1,3-diol.
What is the SMILES notation for 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-yl]cyclobutane-1,3-diol?
The canonical SMILES for 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-yl]cyclobutane-1,3-diol is COCCOCCOCCn1c(/C=C/c2ccncc2)ccc1C1C(O)C(c2ccc(/C=C/c3ccncc3)n2CCOCCOCCOC)C1O.
What is the InChIKey of 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-yl]cyclobutane-1,3-diol?
The InChIKey is KZLKPDXWGGYWBW-GGWOSOGESA-N. The full InChI is InChI=1S/C40H52N4O8/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/h3-18,37-40,45-46H,19-30H2,1-2H3/b5-3+,6-4+.
What are the key properties of 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-yl]cyclobutane-1,3-diol?
2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-yl]cyclobutane-1,3-diol has a molecular weight of 716.88 g/mol, XLogP of 4.38, 24 rotatable bonds, 2 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-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-yl]cyclobutane-1,3-diol is sourced from PubChem (CID 156524019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).