4-[[2-(1-benzofuran-3-yl)phenyl]methyl]-N-(oxan-3-ylmethyl)oxane-4-carboxamide

C27H31NO4 — CID 110223887

IUPAC4-[[2-(1-benzofuran-3-yl)phenyl]methyl]-N-(oxan-3-ylmethyl)oxane-4-carboxamide
SMILESO=C(NCC1CCCOC1)C1(Cc2ccccc2-c2coc3ccccc23)CCOCC1
InChIInChI=1S/C27H31NO4/c29-26(28-17-20-6-5-13-31-18-20)27(11-14-30-15-12-27)16-21-7-1-2-8-22(21)24-19-32-25-10-4-3-9-23(24)25/h1-4,7-10,19-20H,5-6,11-18H2,(H,28,29)
InChIKeyBJASYPMGGSHKDB-UHFFFAOYSA-N
MW433.55 g/mol
LogP4.98
Rot. Bonds6

About 4-[[2-(1-benzofuran-3-yl)phenyl]methyl]-N-(oxan-3-ylmethyl)oxane-4-carboxamide

4-[[2-(1-benzofuran-3-yl)phenyl]methyl]-N-(oxan-3-ylmethyl)oxane-4-carboxamide (PubChem CID 110223887) has the molecular formula C27H31NO4 and a molecular weight of 433.55 g/mol. Its IUPAC name is 4-[[2-(1-benzofuran-3-yl)phenyl]methyl]-N-(oxan-3-ylmethyl)oxane-4-carboxamide.

Molecular Properties

Compound Name4-[[2-(1-benzofuran-3-yl)phenyl]methyl]-N-(oxan-3-ylmethyl)oxane-4-carboxamide
PubChem CID110223887
Molecular FormulaC27H31NO4
Molecular Weight433.55 g/mol
Exact Mass433.23
IUPAC Name4-[[2-(1-benzofuran-3-yl)phenyl]methyl]-N-(oxan-3-ylmethyl)oxane-4-carboxamide
SMILESO=C(NCC1CCCOC1)C1(Cc2ccccc2-c2coc3ccccc23)CCOCC1
InChIInChI=1S/C27H31NO4/c29-26(28-17-20-6-5-13-31-18-20)27(11-14-30-15-12-27)16-21-7-1-2-8-22(21)24-19-32-25-10-4-3-9-23(24)25/h1-4,7-10,19-20H,5-6,11-18H2,(H,28,29)
InChIKeyBJASYPMGGSHKDB-UHFFFAOYSA-N
XLogP4.98
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1-benzofuran-3-yl)phenyl]methyl]-N-(oxan-3-ylmethyl)oxane-4-carboxamide?
The IUPAC name of 4-[[2-(1-benzofuran-3-yl)phenyl]methyl]-N-(oxan-3-ylmethyl)oxane-4-carboxamide (CID 110223887) is 4-[[2-(1-benzofuran-3-yl)phenyl]methyl]-N-(oxan-3-ylmethyl)oxane-4-carboxamide.
What is the SMILES notation for 4-[[2-(1-benzofuran-3-yl)phenyl]methyl]-N-(oxan-3-ylmethyl)oxane-4-carboxamide?
The canonical SMILES for 4-[[2-(1-benzofuran-3-yl)phenyl]methyl]-N-(oxan-3-ylmethyl)oxane-4-carboxamide is O=C(NCC1CCCOC1)C1(Cc2ccccc2-c2coc3ccccc23)CCOCC1.
What is the InChIKey of 4-[[2-(1-benzofuran-3-yl)phenyl]methyl]-N-(oxan-3-ylmethyl)oxane-4-carboxamide?
The InChIKey is BJASYPMGGSHKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO4/c29-26(28-17-20-6-5-13-31-18-20)27(11-14-30-15-12-27)16-21-7-1-2-8-22(21)24-19-32-25-10-4-3-9-23(24)25/h1-4,7-10,19-20H,5-6,11-18H2,(H,28,29).
What are the key properties of 4-[[2-(1-benzofuran-3-yl)phenyl]methyl]-N-(oxan-3-ylmethyl)oxane-4-carboxamide?
4-[[2-(1-benzofuran-3-yl)phenyl]methyl]-N-(oxan-3-ylmethyl)oxane-4-carboxamide has a molecular weight of 433.55 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1-benzofuran-3-yl)phenyl]methyl]-N-(oxan-3-ylmethyl)oxane-4-carboxamide is sourced from PubChem (CID 110223887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).