(5E)-5-benzylidene-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one

C26H26N2O3S — CID 139681792

IUPAC(5E)-5-benzylidene-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one
SMILESCn1ccnc1SC1=CC(O)(CCCCOc2ccccc2)/C(=C\c2ccccc2)C1=O
InChIInChI=1S/C26H26N2O3S/c1-28-16-15-27-25(28)32-23-19-26(30,14-8-9-17-31-21-12-6-3-7-13-21)22(24(23)29)18-20-10-4-2-5-11-20/h2-7,10-13,15-16,18-19,30H,8-9,14,17H2,1H3/b22-18-
InChIKeyWCOQDESNDQJCLH-PYCFMQQDSA-N
MW446.57 g/mol
LogP5.04
Rot. Bonds9

About (5E)-5-benzylidene-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one

(5E)-5-benzylidene-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one (PubChem CID 139681792) has the molecular formula C26H26N2O3S and a molecular weight of 446.57 g/mol. Its IUPAC name is (5E)-5-benzylidene-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name(5E)-5-benzylidene-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one
PubChem CID139681792
Molecular FormulaC26H26N2O3S
Molecular Weight446.57 g/mol
Exact Mass446.17
IUPAC Name(5E)-5-benzylidene-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one
SMILESCn1ccnc1SC1=CC(O)(CCCCOc2ccccc2)/C(=C\c2ccccc2)C1=O
InChIInChI=1S/C26H26N2O3S/c1-28-16-15-27-25(28)32-23-19-26(30,14-8-9-17-31-21-12-6-3-7-13-21)22(24(23)29)18-20-10-4-2-5-11-20/h2-7,10-13,15-16,18-19,30H,8-9,14,17H2,1H3/b22-18-
InChIKeyWCOQDESNDQJCLH-PYCFMQQDSA-N
XLogP5.04
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 (5E)-5-benzylidene-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one?
The IUPAC name of (5E)-5-benzylidene-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one (CID 139681792) is (5E)-5-benzylidene-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one.
What is the SMILES notation for (5E)-5-benzylidene-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one?
The canonical SMILES for (5E)-5-benzylidene-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one is Cn1ccnc1SC1=CC(O)(CCCCOc2ccccc2)/C(=C\c2ccccc2)C1=O.
What is the InChIKey of (5E)-5-benzylidene-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one?
The InChIKey is WCOQDESNDQJCLH-PYCFMQQDSA-N. The full InChI is InChI=1S/C26H26N2O3S/c1-28-16-15-27-25(28)32-23-19-26(30,14-8-9-17-31-21-12-6-3-7-13-21)22(24(23)29)18-20-10-4-2-5-11-20/h2-7,10-13,15-16,18-19,30H,8-9,14,17H2,1H3/b22-18-.
What are the key properties of (5E)-5-benzylidene-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one?
(5E)-5-benzylidene-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one has a molecular weight of 446.57 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-benzylidene-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one is sourced from PubChem (CID 139681792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).