ethane;5-methylidene-3a-[[4-[2-oxo-3-[2-(3-piperidin-1-ylpropoxy)phenyl]propyl]phenyl]methyl]-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one

C34H45NO4 — CID 142038255

IUPACethane;5-methylidene-3a-[[4-[2-oxo-3-[2-(3-piperidin-1-ylpropoxy)phenyl]propyl]phenyl]methyl]-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
SMILESC=C1CC2COC(=O)C2(Cc2ccc(CC(=O)Cc3ccccc3OCCCN3CCCCC3)cc2)C1.CC
InChIInChI=1S/C32H39NO4.C2H6/c1-24-18-28-23-37-31(35)32(28,21-24)22-26-12-10-25(11-13-26)19-29(34)20-27-8-3-4-9-30(27)36-17-7-16-33-14-5-2-6-15-33;1-2/h3-4,8-13,28H,1-2,5-7,14-23H2;1-2H3
InChIKeyHQROLDXSARUWRD-UHFFFAOYSA-N
MW531.74 g/mol
LogP6.37
Rot. Bonds11

About ethane;5-methylidene-3a-[[4-[2-oxo-3-[2-(3-piperidin-1-ylpropoxy)phenyl]propyl]phenyl]methyl]-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one

ethane;5-methylidene-3a-[[4-[2-oxo-3-[2-(3-piperidin-1-ylpropoxy)phenyl]propyl]phenyl]methyl]-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one (PubChem CID 142038255) has the molecular formula C34H45NO4 and a molecular weight of 531.74 g/mol. Its IUPAC name is ethane;5-methylidene-3a-[[4-[2-oxo-3-[2-(3-piperidin-1-ylpropoxy)phenyl]propyl]phenyl]methyl]-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one.

Molecular Properties

Compound Nameethane;5-methylidene-3a-[[4-[2-oxo-3-[2-(3-piperidin-1-ylpropoxy)phenyl]propyl]phenyl]methyl]-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
PubChem CID142038255
Molecular FormulaC34H45NO4
Molecular Weight531.74 g/mol
Exact Mass531.33
IUPAC Nameethane;5-methylidene-3a-[[4-[2-oxo-3-[2-(3-piperidin-1-ylpropoxy)phenyl]propyl]phenyl]methyl]-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
SMILESC=C1CC2COC(=O)C2(Cc2ccc(CC(=O)Cc3ccccc3OCCCN3CCCCC3)cc2)C1.CC
InChIInChI=1S/C32H39NO4.C2H6/c1-24-18-28-23-37-31(35)32(28,21-24)22-26-12-10-25(11-13-26)19-29(34)20-27-8-3-4-9-30(27)36-17-7-16-33-14-5-2-6-15-33;1-2/h3-4,8-13,28H,1-2,5-7,14-23H2;1-2H3
InChIKeyHQROLDXSARUWRD-UHFFFAOYSA-N
XLogP6.37
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.74
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;5-methylidene-3a-[[4-[2-oxo-3-[2-(3-piperidin-1-ylpropoxy)phenyl]propyl]phenyl]methyl]-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
The IUPAC name of ethane;5-methylidene-3a-[[4-[2-oxo-3-[2-(3-piperidin-1-ylpropoxy)phenyl]propyl]phenyl]methyl]-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one (CID 142038255) is ethane;5-methylidene-3a-[[4-[2-oxo-3-[2-(3-piperidin-1-ylpropoxy)phenyl]propyl]phenyl]methyl]-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one.
What is the SMILES notation for ethane;5-methylidene-3a-[[4-[2-oxo-3-[2-(3-piperidin-1-ylpropoxy)phenyl]propyl]phenyl]methyl]-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
The canonical SMILES for ethane;5-methylidene-3a-[[4-[2-oxo-3-[2-(3-piperidin-1-ylpropoxy)phenyl]propyl]phenyl]methyl]-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one is C=C1CC2COC(=O)C2(Cc2ccc(CC(=O)Cc3ccccc3OCCCN3CCCCC3)cc2)C1.CC.
What is the InChIKey of ethane;5-methylidene-3a-[[4-[2-oxo-3-[2-(3-piperidin-1-ylpropoxy)phenyl]propyl]phenyl]methyl]-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
The InChIKey is HQROLDXSARUWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39NO4.C2H6/c1-24-18-28-23-37-31(35)32(28,21-24)22-26-12-10-25(11-13-26)19-29(34)20-27-8-3-4-9-30(27)36-17-7-16-33-14-5-2-6-15-33;1-2/h3-4,8-13,28H,1-2,5-7,14-23H2;1-2H3.
What are the key properties of ethane;5-methylidene-3a-[[4-[2-oxo-3-[2-(3-piperidin-1-ylpropoxy)phenyl]propyl]phenyl]methyl]-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
ethane;5-methylidene-3a-[[4-[2-oxo-3-[2-(3-piperidin-1-ylpropoxy)phenyl]propyl]phenyl]methyl]-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one has a molecular weight of 531.74 g/mol, XLogP of 6.37, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-methylidene-3a-[[4-[2-oxo-3-[2-(3-piperidin-1-ylpropoxy)phenyl]propyl]phenyl]methyl]-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one is sourced from PubChem (CID 142038255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).