(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

C30H40N2O5S — CID 139681794

IUPAC(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
SMILESCCCCC1=C(Sc2nccn2C)C(=O)/C(=C\C=C/C(O)CCCO)C1(O)CCCCOc1ccccc1
InChIInChI=1S/C30H40N2O5S/c1-3-4-16-26-28(38-29-31-19-20-32(29)2)27(35)25(17-10-12-23(34)13-11-21-33)30(26,36)18-8-9-22-37-24-14-6-5-7-15-24/h5-7,10,12,14-15,17,19-20,23,33-34,36H,3-4,8-9,11,13,16,18,21-22H2,1-2H3/b12-10-,25-17+
InChIKeyHQZGXERSIAUAOG-CFJKROONSA-N
MW540.73 g/mol
LogP5.14
Rot. Bonds16

About (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

(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 (PubChem CID 139681794) has the molecular formula C30H40N2O5S and a molecular weight of 540.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139681794
Molecular FormulaC30H40N2O5S
Molecular Weight540.73 g/mol
Exact Mass540.27
IUPAC Name(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
SMILESCCCCC1=C(Sc2nccn2C)C(=O)/C(=C\C=C/C(O)CCCO)C1(O)CCCCOc1ccccc1
InChIInChI=1S/C30H40N2O5S/c1-3-4-16-26-28(38-29-31-19-20-32(29)2)27(35)25(17-10-12-23(34)13-11-21-33)30(26,36)18-8-9-22-37-24-14-6-5-7-15-24/h5-7,10,12,14-15,17,19-20,23,33-34,36H,3-4,8-9,11,13,16,18,21-22H2,1-2H3/b12-10-,25-17+
InChIKeyHQZGXERSIAUAOG-CFJKROONSA-N
XLogP5.14
TPSA104.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.73
LogP ≤ 55.14
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCC1=C(Sc2nccn2C)C(=O)/C(=C\C=C/C(O)CCCO)C1(O)CCCCOc1ccccc1.
What is the InChIKey of (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?
The InChIKey is HQZGXERSIAUAOG-CFJKROONSA-N. The full InChI is InChI=1S/C30H40N2O5S/c1-3-4-16-26-28(38-29-31-19-20-32(29)2)27(35)25(17-10-12-23(34)13-11-21-33)30(26,36)18-8-9-22-37-24-14-6-5-7-15-24/h5-7,10,12,14-15,17,19-20,23,33-34,36H,3-4,8-9,11,13,16,18,21-22H2,1-2H3/b12-10-,25-17+.
What are the key properties of (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?
(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 has a molecular weight of 540.73 g/mol, XLogP of 5.14, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139681794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).