(2E,5E)-2,5-bis[[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methylidene]cyclopentan-1-one

C47H74N2O13 — CID 53467285

IUPAC(2E,5E)-2,5-bis[[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methylidene]cyclopentan-1-one
SMILESCOCCOCCOCCN(CCOCCOCCOC)c1ccc(/C=C2\CC/C(=C\c3ccc(N(CCOCCOCCOC)CCOCCOCCOC)cc3)C2=O)cc1
InChIInChI=1S/C47H74N2O13/c1-51-23-27-59-35-31-55-19-15-48(16-20-56-32-36-60-28-24-52-2)45-11-5-41(6-12-45)39-43-9-10-44(47(43)50)40-42-7-13-46(14-8-42)49(17-21-57-33-37-61-29-25-53-3)18-22-58-34-38-62-30-26-54-4/h5-8,11-14,39-40H,9-10,15-38H2,1-4H3/b43-39+,44-40+
InChIKeyMDAZCLYCCBBQLI-UUHCYPSGSA-N
MW875.11 g/mol
LogP4.85
Rot. Bonds40

About (2E,5E)-2,5-bis[[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methylidene]cyclopentan-1-one

(2E,5E)-2,5-bis[[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methylidene]cyclopentan-1-one (PubChem CID 53467285) has the molecular formula C47H74N2O13 and a molecular weight of 875.11 g/mol. Its IUPAC name is (2E,5E)-2,5-bis[[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methylidene]cyclopentan-1-one.

Molecular Properties

Compound Name(2E,5E)-2,5-bis[[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methylidene]cyclopentan-1-one
PubChem CID53467285
Molecular FormulaC47H74N2O13
Molecular Weight875.11 g/mol
Exact Mass874.52
IUPAC Name(2E,5E)-2,5-bis[[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methylidene]cyclopentan-1-one
SMILESCOCCOCCOCCN(CCOCCOCCOC)c1ccc(/C=C2\CC/C(=C\c3ccc(N(CCOCCOCCOC)CCOCCOCCOC)cc3)C2=O)cc1
InChIInChI=1S/C47H74N2O13/c1-51-23-27-59-35-31-55-19-15-48(16-20-56-32-36-60-28-24-52-2)45-11-5-41(6-12-45)39-43-9-10-44(47(43)50)40-42-7-13-46(14-8-42)49(17-21-57-33-37-61-29-25-53-3)18-22-58-34-38-62-30-26-54-4/h5-8,11-14,39-40H,9-10,15-38H2,1-4H3/b43-39+,44-40+
InChIKeyMDAZCLYCCBBQLI-UUHCYPSGSA-N
XLogP4.85
TPSA134.31 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds40
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.11
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,5E)-2,5-bis[[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methylidene]cyclopentan-1-one?
The IUPAC name of (2E,5E)-2,5-bis[[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methylidene]cyclopentan-1-one (CID 53467285) is (2E,5E)-2,5-bis[[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methylidene]cyclopentan-1-one.
What is the SMILES notation for (2E,5E)-2,5-bis[[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methylidene]cyclopentan-1-one?
The canonical SMILES for (2E,5E)-2,5-bis[[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methylidene]cyclopentan-1-one is COCCOCCOCCN(CCOCCOCCOC)c1ccc(/C=C2\CC/C(=C\c3ccc(N(CCOCCOCCOC)CCOCCOCCOC)cc3)C2=O)cc1.
What is the InChIKey of (2E,5E)-2,5-bis[[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methylidene]cyclopentan-1-one?
The InChIKey is MDAZCLYCCBBQLI-UUHCYPSGSA-N. The full InChI is InChI=1S/C47H74N2O13/c1-51-23-27-59-35-31-55-19-15-48(16-20-56-32-36-60-28-24-52-2)45-11-5-41(6-12-45)39-43-9-10-44(47(43)50)40-42-7-13-46(14-8-42)49(17-21-57-33-37-61-29-25-53-3)18-22-58-34-38-62-30-26-54-4/h5-8,11-14,39-40H,9-10,15-38H2,1-4H3/b43-39+,44-40+.
What are the key properties of (2E,5E)-2,5-bis[[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methylidene]cyclopentan-1-one?
(2E,5E)-2,5-bis[[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methylidene]cyclopentan-1-one has a molecular weight of 875.11 g/mol, XLogP of 4.85, 40 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-2,5-bis[[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methylidene]cyclopentan-1-one is sourced from PubChem (CID 53467285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).