(5E)-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-5-[(4-nitrophenyl)methylidene]-4-(4-phenoxybutyl)cyclopent-2-en-1-one

C26H25N3O5S — CID 139681803

IUPAC(5E)-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-5-[(4-nitrophenyl)methylidene]-4-(4-phenoxybutyl)cyclopent-2-en-1-one
SMILESCn1ccnc1SC1=CC(O)(CCCCOc2ccccc2)/C(=C\c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C26H25N3O5S/c1-28-15-14-27-25(28)35-23-18-26(31,13-5-6-16-34-21-7-3-2-4-8-21)22(24(23)30)17-19-9-11-20(12-10-19)29(32)33/h2-4,7-12,14-15,17-18,31H,5-6,13,16H2,1H3/b22-17-
InChIKeyMEAZVHXXPKAFPC-XLNRJJMWSA-N
MW491.57 g/mol
LogP4.95
Rot. Bonds10

About (5E)-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-5-[(4-nitrophenyl)methylidene]-4-(4-phenoxybutyl)cyclopent-2-en-1-one

(5E)-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-5-[(4-nitrophenyl)methylidene]-4-(4-phenoxybutyl)cyclopent-2-en-1-one (PubChem CID 139681803) has the molecular formula C26H25N3O5S and a molecular weight of 491.57 g/mol. Its IUPAC name is (5E)-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-5-[(4-nitrophenyl)methylidene]-4-(4-phenoxybutyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name(5E)-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-5-[(4-nitrophenyl)methylidene]-4-(4-phenoxybutyl)cyclopent-2-en-1-one
PubChem CID139681803
Molecular FormulaC26H25N3O5S
Molecular Weight491.57 g/mol
Exact Mass491.15
IUPAC Name(5E)-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-5-[(4-nitrophenyl)methylidene]-4-(4-phenoxybutyl)cyclopent-2-en-1-one
SMILESCn1ccnc1SC1=CC(O)(CCCCOc2ccccc2)/C(=C\c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C26H25N3O5S/c1-28-15-14-27-25(28)35-23-18-26(31,13-5-6-16-34-21-7-3-2-4-8-21)22(24(23)30)17-19-9-11-20(12-10-19)29(32)33/h2-4,7-12,14-15,17-18,31H,5-6,13,16H2,1H3/b22-17-
InChIKeyMEAZVHXXPKAFPC-XLNRJJMWSA-N
XLogP4.95
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-benzylidene-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one
CID 139681792
methyl (7E)-7-[2-hydroxy-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-ylidene]heptanoate
CID 139681878
(5Z)-3-butyl-5-[(Z)-4,7-dihydroxyhept-2-enylidene]-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one
CID 139681794
1-methyl-2-(2-nitrophenyl)sulfanylimidazole
CID 3377097
(5Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-4-(4-phenoxybutyl)-5-(3-pyridin-4-ylpropylidene)cyclopent-2-en-1-one
CID 139681798
(4Z)-4-[(4-heptoxyphenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one
CID 98068046
(4E)-4-[(4-hexoxyphenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one
CID 98377717
formic acid;1-hexoxy-4-nitrobenzene
CID 171658812
5-methyl-5-(4-nitrophenyl)-3-(3-phenoxypropyl)imidazolidine-2,4-dione
CID 17395982
(Z)-2-cyano-3-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]-N-(4-phenoxyphenyl)prop-2-enamide
CID 92953465
1-[2-(4-nitrophenoxy)ethyl]triazole
CID 18516987
5-[[4-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2917287

Frequently Asked Questions

What is the IUPAC name of (5E)-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-5-[(4-nitrophenyl)methylidene]-4-(4-phenoxybutyl)cyclopent-2-en-1-one?
The IUPAC name of (5E)-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-5-[(4-nitrophenyl)methylidene]-4-(4-phenoxybutyl)cyclopent-2-en-1-one (CID 139681803) is (5E)-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-5-[(4-nitrophenyl)methylidene]-4-(4-phenoxybutyl)cyclopent-2-en-1-one.
What is the SMILES notation for (5E)-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-5-[(4-nitrophenyl)methylidene]-4-(4-phenoxybutyl)cyclopent-2-en-1-one?
The canonical SMILES for (5E)-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-5-[(4-nitrophenyl)methylidene]-4-(4-phenoxybutyl)cyclopent-2-en-1-one is Cn1ccnc1SC1=CC(O)(CCCCOc2ccccc2)/C(=C\c2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of (5E)-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-5-[(4-nitrophenyl)methylidene]-4-(4-phenoxybutyl)cyclopent-2-en-1-one?
The InChIKey is MEAZVHXXPKAFPC-XLNRJJMWSA-N. The full InChI is InChI=1S/C26H25N3O5S/c1-28-15-14-27-25(28)35-23-18-26(31,13-5-6-16-34-21-7-3-2-4-8-21)22(24(23)30)17-19-9-11-20(12-10-19)29(32)33/h2-4,7-12,14-15,17-18,31H,5-6,13,16H2,1H3/b22-17-.
What are the key properties of (5E)-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-5-[(4-nitrophenyl)methylidene]-4-(4-phenoxybutyl)cyclopent-2-en-1-one?
(5E)-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-5-[(4-nitrophenyl)methylidene]-4-(4-phenoxybutyl)cyclopent-2-en-1-one has a molecular weight of 491.57 g/mol, XLogP of 4.95, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-5-[(4-nitrophenyl)methylidene]-4-(4-phenoxybutyl)cyclopent-2-en-1-one is sourced from PubChem (CID 139681803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).