(2E,5E)-2,5-bis[[4-(4-imidazol-1-ylbutoxy)phenyl]methylidene]cyclopentan-1-one

C33H36N4O3 — CID 71519005

IUPAC(2E,5E)-2,5-bis[[4-(4-imidazol-1-ylbutoxy)phenyl]methylidene]cyclopentan-1-one
SMILESO=C1/C(=C/c2ccc(OCCCCn3ccnc3)cc2)CC/C1=C\c1ccc(OCCCCn2ccnc2)cc1
InChIInChI=1S/C33H36N4O3/c38-33-29(23-27-5-11-31(12-6-27)39-21-3-1-17-36-19-15-34-25-36)9-10-30(33)24-28-7-13-32(14-8-28)40-22-4-2-18-37-20-16-35-26-37/h5-8,11-16,19-20,23-26H,1-4,9-10,17-18,21-22H2/b29-23+,30-24+
InChIKeyLZCXLSPTXFIQCF-HCTXVGCHSA-N
MW536.68 g/mol
LogP6.63
Rot. Bonds14

About (2E,5E)-2,5-bis[[4-(4-imidazol-1-ylbutoxy)phenyl]methylidene]cyclopentan-1-one

(2E,5E)-2,5-bis[[4-(4-imidazol-1-ylbutoxy)phenyl]methylidene]cyclopentan-1-one (PubChem CID 71519005) has the molecular formula C33H36N4O3 and a molecular weight of 536.68 g/mol. Its IUPAC name is (2E,5E)-2,5-bis[[4-(4-imidazol-1-ylbutoxy)phenyl]methylidene]cyclopentan-1-one.

Molecular Properties

Compound Name(2E,5E)-2,5-bis[[4-(4-imidazol-1-ylbutoxy)phenyl]methylidene]cyclopentan-1-one
PubChem CID71519005
Molecular FormulaC33H36N4O3
Molecular Weight536.68 g/mol
Exact Mass536.28
IUPAC Name(2E,5E)-2,5-bis[[4-(4-imidazol-1-ylbutoxy)phenyl]methylidene]cyclopentan-1-one
SMILESO=C1/C(=C/c2ccc(OCCCCn3ccnc3)cc2)CC/C1=C\c1ccc(OCCCCn2ccnc2)cc1
InChIInChI=1S/C33H36N4O3/c38-33-29(23-27-5-11-31(12-6-27)39-21-3-1-17-36-19-15-34-25-36)9-10-30(33)24-28-7-13-32(14-8-28)40-22-4-2-18-37-20-16-35-26-37/h5-8,11-16,19-20,23-26H,1-4,9-10,17-18,21-22H2/b29-23+,30-24+
InChIKeyLZCXLSPTXFIQCF-HCTXVGCHSA-N
XLogP6.63
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.68
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-(4-imidazol-1-ylbutoxy)phenyl]methylidene]cyclopentan-1-one?
The IUPAC name of (2E,5E)-2,5-bis[[4-(4-imidazol-1-ylbutoxy)phenyl]methylidene]cyclopentan-1-one (CID 71519005) is (2E,5E)-2,5-bis[[4-(4-imidazol-1-ylbutoxy)phenyl]methylidene]cyclopentan-1-one.
What is the SMILES notation for (2E,5E)-2,5-bis[[4-(4-imidazol-1-ylbutoxy)phenyl]methylidene]cyclopentan-1-one?
The canonical SMILES for (2E,5E)-2,5-bis[[4-(4-imidazol-1-ylbutoxy)phenyl]methylidene]cyclopentan-1-one is O=C1/C(=C/c2ccc(OCCCCn3ccnc3)cc2)CC/C1=C\c1ccc(OCCCCn2ccnc2)cc1.
What is the InChIKey of (2E,5E)-2,5-bis[[4-(4-imidazol-1-ylbutoxy)phenyl]methylidene]cyclopentan-1-one?
The InChIKey is LZCXLSPTXFIQCF-HCTXVGCHSA-N. The full InChI is InChI=1S/C33H36N4O3/c38-33-29(23-27-5-11-31(12-6-27)39-21-3-1-17-36-19-15-34-25-36)9-10-30(33)24-28-7-13-32(14-8-28)40-22-4-2-18-37-20-16-35-26-37/h5-8,11-16,19-20,23-26H,1-4,9-10,17-18,21-22H2/b29-23+,30-24+.
What are the key properties of (2E,5E)-2,5-bis[[4-(4-imidazol-1-ylbutoxy)phenyl]methylidene]cyclopentan-1-one?
(2E,5E)-2,5-bis[[4-(4-imidazol-1-ylbutoxy)phenyl]methylidene]cyclopentan-1-one has a molecular weight of 536.68 g/mol, XLogP of 6.63, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-2,5-bis[[4-(4-imidazol-1-ylbutoxy)phenyl]methylidene]cyclopentan-1-one is sourced from PubChem (CID 71519005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).