(2E,5E)-2,5-bis[[3-methoxy-4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methylidene]cyclopentan-1-one

C33H36N4O5 — CID 71517681

IUPAC(2E,5E)-2,5-bis[[3-methoxy-4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methylidene]cyclopentan-1-one
SMILESCOc1cc(/C=C2\CC/C(=C\c3ccc(OCCn4ccnc4C)c(OC)c3)C2=O)ccc1OCCn1ccnc1C
InChIInChI=1S/C33H36N4O5/c1-23-34-11-13-36(23)15-17-41-29-9-5-25(21-31(29)39-3)19-27-7-8-28(33(27)38)20-26-6-10-30(32(22-26)40-4)42-18-16-37-14-12-35-24(37)2/h5-6,9-14,19-22H,7-8,15-18H2,1-4H3/b27-19+,28-20+
InChIKeyHGKLZAITUMTTJD-MKYUKRCKSA-N
MW568.67 g/mol
LogP5.70
Rot. Bonds12

About (2E,5E)-2,5-bis[[3-methoxy-4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methylidene]cyclopentan-1-one

(2E,5E)-2,5-bis[[3-methoxy-4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methylidene]cyclopentan-1-one (PubChem CID 71517681) has the molecular formula C33H36N4O5 and a molecular weight of 568.67 g/mol. Its IUPAC name is (2E,5E)-2,5-bis[[3-methoxy-4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methylidene]cyclopentan-1-one.

Molecular Properties

Compound Name(2E,5E)-2,5-bis[[3-methoxy-4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methylidene]cyclopentan-1-one
PubChem CID71517681
Molecular FormulaC33H36N4O5
Molecular Weight568.67 g/mol
Exact Mass568.27
IUPAC Name(2E,5E)-2,5-bis[[3-methoxy-4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methylidene]cyclopentan-1-one
SMILESCOc1cc(/C=C2\CC/C(=C\c3ccc(OCCn4ccnc4C)c(OC)c3)C2=O)ccc1OCCn1ccnc1C
InChIInChI=1S/C33H36N4O5/c1-23-34-11-13-36(23)15-17-41-29-9-5-25(21-31(29)39-3)19-27-7-8-28(33(27)38)20-26-6-10-30(32(22-26)40-4)42-18-16-37-14-12-35-24(37)2/h5-6,9-14,19-22H,7-8,15-18H2,1-4H3/b27-19+,28-20+
InChIKeyHGKLZAITUMTTJD-MKYUKRCKSA-N
XLogP5.70
TPSA89.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.67
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2E,5E)-2,5-bis[[3-methoxy-4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methylidene]cyclopentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E,5E)-2,5-bis[[3-methoxy-4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methylidene]cyclopentan-1-one?
The IUPAC name of (2E,5E)-2,5-bis[[3-methoxy-4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methylidene]cyclopentan-1-one (CID 71517681) is (2E,5E)-2,5-bis[[3-methoxy-4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methylidene]cyclopentan-1-one.
What is the SMILES notation for (2E,5E)-2,5-bis[[3-methoxy-4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methylidene]cyclopentan-1-one?
The canonical SMILES for (2E,5E)-2,5-bis[[3-methoxy-4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methylidene]cyclopentan-1-one is COc1cc(/C=C2\CC/C(=C\c3ccc(OCCn4ccnc4C)c(OC)c3)C2=O)ccc1OCCn1ccnc1C.
What is the InChIKey of (2E,5E)-2,5-bis[[3-methoxy-4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methylidene]cyclopentan-1-one?
The InChIKey is HGKLZAITUMTTJD-MKYUKRCKSA-N. The full InChI is InChI=1S/C33H36N4O5/c1-23-34-11-13-36(23)15-17-41-29-9-5-25(21-31(29)39-3)19-27-7-8-28(33(27)38)20-26-6-10-30(32(22-26)40-4)42-18-16-37-14-12-35-24(37)2/h5-6,9-14,19-22H,7-8,15-18H2,1-4H3/b27-19+,28-20+.
What are the key properties of (2E,5E)-2,5-bis[[3-methoxy-4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methylidene]cyclopentan-1-one?
(2E,5E)-2,5-bis[[3-methoxy-4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methylidene]cyclopentan-1-one has a molecular weight of 568.67 g/mol, XLogP of 5.70, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-2,5-bis[[3-methoxy-4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methylidene]cyclopentan-1-one is sourced from PubChem (CID 71517681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).