azocan-1-yl-[4-(1-benzofuran-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-yl]methanone

C29H41NO7 — CID 4670325

IUPACazocan-1-yl-[4-(1-benzofuran-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-yl]methanone
SMILESCCOC1OC(C(=O)N2CCCCCCC2)=CC(c2coc3ccccc23)C1CCOCCOCCO
InChIInChI=1S/C29H41NO7/c1-2-35-29-23(12-16-33-18-19-34-17-15-31)24(25-21-36-26-11-7-6-10-22(25)26)20-27(37-29)28(32)30-13-8-4-3-5-9-14-30/h6-7,10-11,20-21,23-24,29,31H,2-5,8-9,12-19H2,1H3
InChIKeyHSVWSNNCPNGEOZ-UHFFFAOYSA-N
MW515.65 g/mol
LogP4.62
Rot. Bonds12

About azocan-1-yl-[4-(1-benzofuran-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-yl]methanone

azocan-1-yl-[4-(1-benzofuran-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-yl]methanone (PubChem CID 4670325) has the molecular formula C29H41NO7 and a molecular weight of 515.65 g/mol. Its IUPAC name is azocan-1-yl-[4-(1-benzofuran-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-yl]methanone.

Molecular Properties

Compound Nameazocan-1-yl-[4-(1-benzofuran-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-yl]methanone
PubChem CID4670325
Molecular FormulaC29H41NO7
Molecular Weight515.65 g/mol
Exact Mass515.29
IUPAC Nameazocan-1-yl-[4-(1-benzofuran-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-yl]methanone
SMILESCCOC1OC(C(=O)N2CCCCCCC2)=CC(c2coc3ccccc23)C1CCOCCOCCO
InChIInChI=1S/C29H41NO7/c1-2-35-29-23(12-16-33-18-19-34-17-15-31)24(25-21-36-26-11-7-6-10-22(25)26)20-27(37-29)28(32)30-13-8-4-3-5-9-14-30/h6-7,10-11,20-21,23-24,29,31H,2-5,8-9,12-19H2,1H3
InChIKeyHSVWSNNCPNGEOZ-UHFFFAOYSA-N
XLogP4.62
TPSA90.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.65
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 azocan-1-yl-[4-(1-benzofuran-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-yl]methanone?
The IUPAC name of azocan-1-yl-[4-(1-benzofuran-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-yl]methanone (CID 4670325) is azocan-1-yl-[4-(1-benzofuran-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-yl]methanone.
What is the SMILES notation for azocan-1-yl-[4-(1-benzofuran-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-yl]methanone?
The canonical SMILES for azocan-1-yl-[4-(1-benzofuran-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-yl]methanone is CCOC1OC(C(=O)N2CCCCCCC2)=CC(c2coc3ccccc23)C1CCOCCOCCO.
What is the InChIKey of azocan-1-yl-[4-(1-benzofuran-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-yl]methanone?
The InChIKey is HSVWSNNCPNGEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41NO7/c1-2-35-29-23(12-16-33-18-19-34-17-15-31)24(25-21-36-26-11-7-6-10-22(25)26)20-27(37-29)28(32)30-13-8-4-3-5-9-14-30/h6-7,10-11,20-21,23-24,29,31H,2-5,8-9,12-19H2,1H3.
What are the key properties of azocan-1-yl-[4-(1-benzofuran-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-yl]methanone?
azocan-1-yl-[4-(1-benzofuran-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-yl]methanone has a molecular weight of 515.65 g/mol, XLogP of 4.62, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azocan-1-yl-[4-(1-benzofuran-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-yl]methanone is sourced from PubChem (CID 4670325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).