N-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide

C19H25NO5 — CID 70780668

IUPACN-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide
SMILESCc1oc2c(c1C(=O)NC1CCOC3(CCOCC3)C1)C(=O)CCC2
InChIInChI=1S/C19H25NO5/c1-12-16(17-14(21)3-2-4-15(17)25-12)18(22)20-13-5-8-24-19(11-13)6-9-23-10-7-19/h13H,2-11H2,1H3,(H,20,22)
InChIKeyWVDWLBMVJSWJBN-UHFFFAOYSA-N
MW347.41 g/mol
LogP2.57
Rot. Bonds2

About N-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide

N-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide (PubChem CID 70780668) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is N-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide.

Molecular Properties

Compound NameN-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide
PubChem CID70780668
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC NameN-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide
SMILESCc1oc2c(c1C(=O)NC1CCOC3(CCOCC3)C1)C(=O)CCC2
InChIInChI=1S/C19H25NO5/c1-12-16(17-14(21)3-2-4-15(17)25-12)18(22)20-13-5-8-24-19(11-13)6-9-23-10-7-19/h13H,2-11H2,1H3,(H,20,22)
InChIKeyWVDWLBMVJSWJBN-UHFFFAOYSA-N
XLogP2.57
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide?
The IUPAC name of N-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide (CID 70780668) is N-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide.
What is the SMILES notation for N-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide?
The canonical SMILES for N-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide is Cc1oc2c(c1C(=O)NC1CCOC3(CCOCC3)C1)C(=O)CCC2.
What is the InChIKey of N-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide?
The InChIKey is WVDWLBMVJSWJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5/c1-12-16(17-14(21)3-2-4-15(17)25-12)18(22)20-13-5-8-24-19(11-13)6-9-23-10-7-19/h13H,2-11H2,1H3,(H,20,22).
What are the key properties of N-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide?
N-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide has a molecular weight of 347.41 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide is sourced from PubChem (CID 70780668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).