methyl 4-[hydroxy-[2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-yl]methyl]benzoate

C29H32N2O5S — CID 139654214

IUPACmethyl 4-[hydroxy-[2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(C(O)C2C(=O)C(Sc3nccn3C)=CC2(C)CCCCOc2ccccc2)cc1
InChIInChI=1S/C29H32N2O5S/c1-29(15-7-8-18-36-22-9-5-4-6-10-22)19-23(37-28-30-16-17-31(28)2)26(33)24(29)25(32)20-11-13-21(14-12-20)27(34)35-3/h4-6,9-14,16-17,19,24-25,32H,7-8,15,18H2,1-3H3
InChIKeyVRPPSAXQVYPTDJ-UHFFFAOYSA-N
MW520.65 g/mol
LogP5.37
Rot. Bonds11

About methyl 4-[hydroxy-[2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-yl]methyl]benzoate

methyl 4-[hydroxy-[2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-yl]methyl]benzoate (PubChem CID 139654214) has the molecular formula C29H32N2O5S and a molecular weight of 520.65 g/mol. Its IUPAC name is methyl 4-[hydroxy-[2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[hydroxy-[2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-yl]methyl]benzoate
PubChem CID139654214
Molecular FormulaC29H32N2O5S
Molecular Weight520.65 g/mol
Exact Mass520.20
IUPAC Namemethyl 4-[hydroxy-[2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(C(O)C2C(=O)C(Sc3nccn3C)=CC2(C)CCCCOc2ccccc2)cc1
InChIInChI=1S/C29H32N2O5S/c1-29(15-7-8-18-36-22-9-5-4-6-10-22)19-23(37-28-30-16-17-31(28)2)26(33)24(29)25(32)20-11-13-21(14-12-20)27(34)35-3/h4-6,9-14,16-17,19,24-25,32H,7-8,15,18H2,1-3H3
InChIKeyVRPPSAXQVYPTDJ-UHFFFAOYSA-N
XLogP5.37
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.65
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[hydroxy-[2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[hydroxy-[2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-yl]methyl]benzoate (CID 139654214) is methyl 4-[hydroxy-[2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[hydroxy-[2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[hydroxy-[2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-yl]methyl]benzoate is COC(=O)c1ccc(C(O)C2C(=O)C(Sc3nccn3C)=CC2(C)CCCCOc2ccccc2)cc1.
What is the InChIKey of methyl 4-[hydroxy-[2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-yl]methyl]benzoate?
The InChIKey is VRPPSAXQVYPTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O5S/c1-29(15-7-8-18-36-22-9-5-4-6-10-22)19-23(37-28-30-16-17-31(28)2)26(33)24(29)25(32)20-11-13-21(14-12-20)27(34)35-3/h4-6,9-14,16-17,19,24-25,32H,7-8,15,18H2,1-3H3.
What are the key properties of methyl 4-[hydroxy-[2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-yl]methyl]benzoate?
methyl 4-[hydroxy-[2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-yl]methyl]benzoate has a molecular weight of 520.65 g/mol, XLogP of 5.37, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[hydroxy-[2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-yl]methyl]benzoate is sourced from PubChem (CID 139654214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).