2-piperidin-1-ylethyl (E)-6-[4-(2,2-dimethylpropanoyloxy)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate

C29H41NO7 — CID 66923812

IUPAC2-piperidin-1-ylethyl (E)-6-[4-(2,2-dimethylpropanoyloxy)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
SMILESCOc1c(C)c2c(c(OC(=O)C(C)(C)C)c1C/C=C(\C)CCC(=O)OCCN1CCCCC1)C(=O)OC2
InChIInChI=1S/C29H41NO7/c1-19(11-13-23(31)35-17-16-30-14-8-7-9-15-30)10-12-21-25(34-6)20(2)22-18-36-27(32)24(22)26(21)37-28(33)29(3,4)5/h10H,7-9,11-18H2,1-6H3/b19-10+
InChIKeyHCRSFOKBNPOKQM-VXLYETTFSA-N
MW515.65 g/mol
LogP4.92
Rot. Bonds10

About 2-piperidin-1-ylethyl (E)-6-[4-(2,2-dimethylpropanoyloxy)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate

2-piperidin-1-ylethyl (E)-6-[4-(2,2-dimethylpropanoyloxy)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (PubChem CID 66923812) has the molecular formula C29H41NO7 and a molecular weight of 515.65 g/mol. Its IUPAC name is 2-piperidin-1-ylethyl (E)-6-[4-(2,2-dimethylpropanoyloxy)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate.

Molecular Properties

Compound Name2-piperidin-1-ylethyl (E)-6-[4-(2,2-dimethylpropanoyloxy)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
PubChem CID66923812
Molecular FormulaC29H41NO7
Molecular Weight515.65 g/mol
Exact Mass515.29
IUPAC Name2-piperidin-1-ylethyl (E)-6-[4-(2,2-dimethylpropanoyloxy)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
SMILESCOc1c(C)c2c(c(OC(=O)C(C)(C)C)c1C/C=C(\C)CCC(=O)OCCN1CCCCC1)C(=O)OC2
InChIInChI=1S/C29H41NO7/c1-19(11-13-23(31)35-17-16-30-14-8-7-9-15-30)10-12-21-25(34-6)20(2)22-18-36-27(32)24(22)26(21)37-28(33)29(3,4)5/h10H,7-9,11-18H2,1-6H3/b19-10+
InChIKeyHCRSFOKBNPOKQM-VXLYETTFSA-N
XLogP4.92
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.65
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ylethyl (E)-6-[4-(2,2-dimethylpropanoyloxy)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The IUPAC name of 2-piperidin-1-ylethyl (E)-6-[4-(2,2-dimethylpropanoyloxy)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (CID 66923812) is 2-piperidin-1-ylethyl (E)-6-[4-(2,2-dimethylpropanoyloxy)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate.
What is the SMILES notation for 2-piperidin-1-ylethyl (E)-6-[4-(2,2-dimethylpropanoyloxy)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The canonical SMILES for 2-piperidin-1-ylethyl (E)-6-[4-(2,2-dimethylpropanoyloxy)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate is COc1c(C)c2c(c(OC(=O)C(C)(C)C)c1C/C=C(\C)CCC(=O)OCCN1CCCCC1)C(=O)OC2.
What is the InChIKey of 2-piperidin-1-ylethyl (E)-6-[4-(2,2-dimethylpropanoyloxy)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The InChIKey is HCRSFOKBNPOKQM-VXLYETTFSA-N. The full InChI is InChI=1S/C29H41NO7/c1-19(11-13-23(31)35-17-16-30-14-8-7-9-15-30)10-12-21-25(34-6)20(2)22-18-36-27(32)24(22)26(21)37-28(33)29(3,4)5/h10H,7-9,11-18H2,1-6H3/b19-10+.
What are the key properties of 2-piperidin-1-ylethyl (E)-6-[4-(2,2-dimethylpropanoyloxy)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
2-piperidin-1-ylethyl (E)-6-[4-(2,2-dimethylpropanoyloxy)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate has a molecular weight of 515.65 g/mol, XLogP of 4.92, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ylethyl (E)-6-[4-(2,2-dimethylpropanoyloxy)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate is sourced from PubChem (CID 66923812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).