3-piperidin-1-ylpropyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate

C25H35NO6 — CID 66923630

IUPAC3-piperidin-1-ylpropyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
SMILESCOc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCCN1CCCCC1)C(=O)OC2
InChIInChI=1S/C25H35NO6/c1-17(9-11-21(27)31-15-7-14-26-12-5-4-6-13-26)8-10-19-23(28)22-20(16-32-25(22)29)18(2)24(19)30-3/h8,28H,4-7,9-16H2,1-3H3/b17-8+
InChIKeyMRHYEJWUAXBUKA-CAOOACKPSA-N
MW445.56 g/mol
LogP4.07
Rot. Bonds10

About 3-piperidin-1-ylpropyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate

3-piperidin-1-ylpropyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate (PubChem CID 66923630) has the molecular formula C25H35NO6 and a molecular weight of 445.56 g/mol. Its IUPAC name is 3-piperidin-1-ylpropyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate.

Molecular Properties

Compound Name3-piperidin-1-ylpropyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
PubChem CID66923630
Molecular FormulaC25H35NO6
Molecular Weight445.56 g/mol
Exact Mass445.25
IUPAC Name3-piperidin-1-ylpropyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
SMILESCOc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCCN1CCCCC1)C(=O)OC2
InChIInChI=1S/C25H35NO6/c1-17(9-11-21(27)31-15-7-14-26-12-5-4-6-13-26)8-10-19-23(28)22-20(16-32-25(22)29)18(2)24(19)30-3/h8,28H,4-7,9-16H2,1-3H3/b17-8+
InChIKeyMRHYEJWUAXBUKA-CAOOACKPSA-N
XLogP4.07
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-piperidin-1-ylpropyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate?
The IUPAC name of 3-piperidin-1-ylpropyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate (CID 66923630) is 3-piperidin-1-ylpropyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate.
What is the SMILES notation for 3-piperidin-1-ylpropyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate?
The canonical SMILES for 3-piperidin-1-ylpropyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate is COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCCN1CCCCC1)C(=O)OC2.
What is the InChIKey of 3-piperidin-1-ylpropyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate?
The InChIKey is MRHYEJWUAXBUKA-CAOOACKPSA-N. The full InChI is InChI=1S/C25H35NO6/c1-17(9-11-21(27)31-15-7-14-26-12-5-4-6-13-26)8-10-19-23(28)22-20(16-32-25(22)29)18(2)24(19)30-3/h8,28H,4-7,9-16H2,1-3H3/b17-8+.
What are the key properties of 3-piperidin-1-ylpropyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate?
3-piperidin-1-ylpropyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate has a molecular weight of 445.56 g/mol, XLogP of 4.07, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-1-ylpropyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate is sourced from PubChem (CID 66923630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).