5,7-dimethoxy-3-[2-(6-piperidin-1-ylhexylsulfanyl)ethyl]-3H-2-benzofuran-1-one

C23H35NO4S — CID 139747386

IUPAC5,7-dimethoxy-3-[2-(6-piperidin-1-ylhexylsulfanyl)ethyl]-3H-2-benzofuran-1-one
SMILESCOc1cc(OC)c2c(c1)C(CCSCCCCCCN1CCCCC1)OC2=O
InChIInChI=1S/C23H35NO4S/c1-26-18-16-19-20(28-23(25)22(19)21(17-18)27-2)10-15-29-14-9-4-3-6-11-24-12-7-5-8-13-24/h16-17,20H,3-15H2,1-2H3
InChIKeyHZWAHJCVRJECOK-UHFFFAOYSA-N
MW421.60 g/mol
LogP5.08
Rot. Bonds12

About 5,7-dimethoxy-3-[2-(6-piperidin-1-ylhexylsulfanyl)ethyl]-3H-2-benzofuran-1-one

5,7-dimethoxy-3-[2-(6-piperidin-1-ylhexylsulfanyl)ethyl]-3H-2-benzofuran-1-one (PubChem CID 139747386) has the molecular formula C23H35NO4S and a molecular weight of 421.60 g/mol. Its IUPAC name is 5,7-dimethoxy-3-[2-(6-piperidin-1-ylhexylsulfanyl)ethyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5,7-dimethoxy-3-[2-(6-piperidin-1-ylhexylsulfanyl)ethyl]-3H-2-benzofuran-1-one
PubChem CID139747386
Molecular FormulaC23H35NO4S
Molecular Weight421.60 g/mol
Exact Mass421.23
IUPAC Name5,7-dimethoxy-3-[2-(6-piperidin-1-ylhexylsulfanyl)ethyl]-3H-2-benzofuran-1-one
SMILESCOc1cc(OC)c2c(c1)C(CCSCCCCCCN1CCCCC1)OC2=O
InChIInChI=1S/C23H35NO4S/c1-26-18-16-19-20(28-23(25)22(19)21(17-18)27-2)10-15-29-14-9-4-3-6-11-24-12-7-5-8-13-24/h16-17,20H,3-15H2,1-2H3
InChIKeyHZWAHJCVRJECOK-UHFFFAOYSA-N
XLogP5.08
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.60
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-3-[2-(6-morpholin-4-ylhexylsulfanyl)ethyl]-3H-2-benzofuran-1-one
CID 139747383
1-acetyl-3-[1-[8-[(1R)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]octyl]piperidin-4-yl]imidazolidin-2-one
CID 24811781
3-decyl-5,7-dimethoxy-3H-2-benzofuran-1-one
CID 134864934
(3R)-5,7-dimethoxy-3-[5-[(2S,5R,7S)-2-methyl-1,6-dioxaspiro[4.5]decan-7-yl]pentyl]-3H-2-benzofuran-1-one
CID 44576603
5,7-dimethoxy-3-[6-[(2S)-7-methyl-1,6-dioxaspiro[4.4]nonan-2-yl]hexyl]-3H-2-benzofuran-1-one
CID 10251457
2,4-dimethoxy-N-(3-piperidin-1-ylpropyl)aniline
CID 82093801
3-(13-hydroxy-10-hydroxyiminotetradecyl)-5,7-dimethoxy-3H-2-benzofuran-1-one
CID 139691285
7-methoxy-3-[5-(2-methyl-1,6-dioxaspiro[4.5]decan-7-yl)pentyl]-5-[(2-methylpropan-2-yl)oxy]-3H-2-benzofuran-1-one
CID 139691292
7-methoxy-3-[5-(2-methyl-1,6-dioxaspiro[4.5]decan-7-yl)pentyl]-5-propan-2-yloxy-3H-2-benzofuran-1-one
CID 139691268
6,8-dimethoxy-3-pentyl-3,4-dihydroisochromen-1-one
CID 71373264
1-[6-(3-methoxyphenoxy)hexyl]piperidine
CID 2232457
(3R)-5-hydroxy-3-[(13R)-13-hydroxytetradecyl]-7-methoxy-3H-2-benzofuran-1-one
CID 162933002

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethoxy-3-[2-(6-piperidin-1-ylhexylsulfanyl)ethyl]-3H-2-benzofuran-1-one?
The IUPAC name of 5,7-dimethoxy-3-[2-(6-piperidin-1-ylhexylsulfanyl)ethyl]-3H-2-benzofuran-1-one (CID 139747386) is 5,7-dimethoxy-3-[2-(6-piperidin-1-ylhexylsulfanyl)ethyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 5,7-dimethoxy-3-[2-(6-piperidin-1-ylhexylsulfanyl)ethyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 5,7-dimethoxy-3-[2-(6-piperidin-1-ylhexylsulfanyl)ethyl]-3H-2-benzofuran-1-one is COc1cc(OC)c2c(c1)C(CCSCCCCCCN1CCCCC1)OC2=O.
What is the InChIKey of 5,7-dimethoxy-3-[2-(6-piperidin-1-ylhexylsulfanyl)ethyl]-3H-2-benzofuran-1-one?
The InChIKey is HZWAHJCVRJECOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO4S/c1-26-18-16-19-20(28-23(25)22(19)21(17-18)27-2)10-15-29-14-9-4-3-6-11-24-12-7-5-8-13-24/h16-17,20H,3-15H2,1-2H3.
What are the key properties of 5,7-dimethoxy-3-[2-(6-piperidin-1-ylhexylsulfanyl)ethyl]-3H-2-benzofuran-1-one?
5,7-dimethoxy-3-[2-(6-piperidin-1-ylhexylsulfanyl)ethyl]-3H-2-benzofuran-1-one has a molecular weight of 421.60 g/mol, XLogP of 5.08, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethoxy-3-[2-(6-piperidin-1-ylhexylsulfanyl)ethyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 139747386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).