2,5-dihydroxypentyl 5-propylthiophene-2-carboxylate;1-(4-hexylphenyl)pyrrolidin-2-one

C29H43NO5S — CID 145057705

IUPAC2,5-dihydroxypentyl 5-propylthiophene-2-carboxylate;1-(4-hexylphenyl)pyrrolidin-2-one
SMILESCCCCCCc1ccc(N2CCCC2=O)cc1.CCCc1ccc(C(=O)OCC(O)CCCO)s1
InChIInChI=1S/C16H23NO.C13H20O4S/c1-2-3-4-5-7-14-9-11-15(12-10-14)17-13-6-8-16(17)18;1-2-4-11-6-7-12(18-11)13(16)17-9-10(15)5-3-8-14/h9-12H,2-8,13H2,1H3;6-7,10,14-15H,2-5,8-9H2,1H3
InChIKeyAPVPHPRZDKSSBQ-UHFFFAOYSA-N
MW517.73 g/mol
LogP5.93
Rot. Bonds14

About 2,5-dihydroxypentyl 5-propylthiophene-2-carboxylate;1-(4-hexylphenyl)pyrrolidin-2-one

2,5-dihydroxypentyl 5-propylthiophene-2-carboxylate;1-(4-hexylphenyl)pyrrolidin-2-one (PubChem CID 145057705) has the molecular formula C29H43NO5S and a molecular weight of 517.73 g/mol. Its IUPAC name is 2,5-dihydroxypentyl 5-propylthiophene-2-carboxylate;1-(4-hexylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name2,5-dihydroxypentyl 5-propylthiophene-2-carboxylate;1-(4-hexylphenyl)pyrrolidin-2-one
PubChem CID145057705
Molecular FormulaC29H43NO5S
Molecular Weight517.73 g/mol
Exact Mass517.29
IUPAC Name2,5-dihydroxypentyl 5-propylthiophene-2-carboxylate;1-(4-hexylphenyl)pyrrolidin-2-one
SMILESCCCCCCc1ccc(N2CCCC2=O)cc1.CCCc1ccc(C(=O)OCC(O)CCCO)s1
InChIInChI=1S/C16H23NO.C13H20O4S/c1-2-3-4-5-7-14-9-11-15(12-10-14)17-13-6-8-16(17)18;1-2-4-11-6-7-12(18-11)13(16)17-9-10(15)5-3-8-14/h9-12H,2-8,13H2,1H3;6-7,10,14-15H,2-5,8-9H2,1H3
InChIKeyAPVPHPRZDKSSBQ-UHFFFAOYSA-N
XLogP5.93
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.73
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2,5-dihydroxypentyl 5-propylthiophene-2-carboxylate;1-(4-hexylphenyl)pyrrolidin-2-one?
The IUPAC name of 2,5-dihydroxypentyl 5-propylthiophene-2-carboxylate;1-(4-hexylphenyl)pyrrolidin-2-one (CID 145057705) is 2,5-dihydroxypentyl 5-propylthiophene-2-carboxylate;1-(4-hexylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 2,5-dihydroxypentyl 5-propylthiophene-2-carboxylate;1-(4-hexylphenyl)pyrrolidin-2-one?
The canonical SMILES for 2,5-dihydroxypentyl 5-propylthiophene-2-carboxylate;1-(4-hexylphenyl)pyrrolidin-2-one is CCCCCCc1ccc(N2CCCC2=O)cc1.CCCc1ccc(C(=O)OCC(O)CCCO)s1.
What is the InChIKey of 2,5-dihydroxypentyl 5-propylthiophene-2-carboxylate;1-(4-hexylphenyl)pyrrolidin-2-one?
The InChIKey is APVPHPRZDKSSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO.C13H20O4S/c1-2-3-4-5-7-14-9-11-15(12-10-14)17-13-6-8-16(17)18;1-2-4-11-6-7-12(18-11)13(16)17-9-10(15)5-3-8-14/h9-12H,2-8,13H2,1H3;6-7,10,14-15H,2-5,8-9H2,1H3.
What are the key properties of 2,5-dihydroxypentyl 5-propylthiophene-2-carboxylate;1-(4-hexylphenyl)pyrrolidin-2-one?
2,5-dihydroxypentyl 5-propylthiophene-2-carboxylate;1-(4-hexylphenyl)pyrrolidin-2-one has a molecular weight of 517.73 g/mol, XLogP of 5.93, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxypentyl 5-propylthiophene-2-carboxylate;1-(4-hexylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 145057705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).