N-(furan-2-ylmethyl)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide

C17H21NO4 — CID 2988127

IUPACN-(furan-2-ylmethyl)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCc2ccco2)oc2c1C(O)CC(C)(C)C2
InChIInChI=1S/C17H21NO4/c1-10-14-12(19)7-17(2,3)8-13(14)22-15(10)16(20)18-9-11-5-4-6-21-11/h4-6,12,19H,7-9H2,1-3H3,(H,18,20)
InChIKeyNKTPDYOOROBBNG-UHFFFAOYSA-N
MW303.36 g/mol
LogP3.12
Rot. Bonds3

About N-(furan-2-ylmethyl)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide

N-(furan-2-ylmethyl)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide (PubChem CID 2988127) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide
PubChem CID2988127
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC NameN-(furan-2-ylmethyl)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCc2ccco2)oc2c1C(O)CC(C)(C)C2
InChIInChI=1S/C17H21NO4/c1-10-14-12(19)7-17(2,3)8-13(14)22-15(10)16(20)18-9-11-5-4-6-21-11/h4-6,12,19H,7-9H2,1-3H3,(H,18,20)
InChIKeyNKTPDYOOROBBNG-UHFFFAOYSA-N
XLogP3.12
TPSA75.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide?
The IUPAC name of N-(furan-2-ylmethyl)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide (CID 2988127) is N-(furan-2-ylmethyl)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(furan-2-ylmethyl)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide is Cc1c(C(=O)NCc2ccco2)oc2c1C(O)CC(C)(C)C2.
What is the InChIKey of N-(furan-2-ylmethyl)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide?
The InChIKey is NKTPDYOOROBBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-10-14-12(19)7-17(2,3)8-13(14)22-15(10)16(20)18-9-11-5-4-6-21-11/h4-6,12,19H,7-9H2,1-3H3,(H,18,20).
What are the key properties of N-(furan-2-ylmethyl)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide?
N-(furan-2-ylmethyl)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide has a molecular weight of 303.36 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 2988127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).