3-methyl-4-oxo-N-(1-phenylcyclobutyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide

C20H21NO3 — CID 51117179

IUPAC3-methyl-4-oxo-N-(1-phenylcyclobutyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NC2(c3ccccc3)CCC2)oc2c1C(=O)CCC2
InChIInChI=1S/C20H21NO3/c1-13-17-15(22)9-5-10-16(17)24-18(13)19(23)21-20(11-6-12-20)14-7-3-2-4-8-14/h2-4,7-8H,5-6,9-12H2,1H3,(H,21,23)
InChIKeyROLQCKVWBSHLJF-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.92
Rot. Bonds3

About 3-methyl-4-oxo-N-(1-phenylcyclobutyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide

3-methyl-4-oxo-N-(1-phenylcyclobutyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 51117179) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 3-methyl-4-oxo-N-(1-phenylcyclobutyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3-methyl-4-oxo-N-(1-phenylcyclobutyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID51117179
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name3-methyl-4-oxo-N-(1-phenylcyclobutyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NC2(c3ccccc3)CCC2)oc2c1C(=O)CCC2
InChIInChI=1S/C20H21NO3/c1-13-17-15(22)9-5-10-16(17)24-18(13)19(23)21-20(11-6-12-20)14-7-3-2-4-8-14/h2-4,7-8H,5-6,9-12H2,1H3,(H,21,23)
InChIKeyROLQCKVWBSHLJF-UHFFFAOYSA-N
XLogP3.92
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxo-N-(1-phenylcyclobutyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of 3-methyl-4-oxo-N-(1-phenylcyclobutyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 51117179) is 3-methyl-4-oxo-N-(1-phenylcyclobutyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3-methyl-4-oxo-N-(1-phenylcyclobutyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for 3-methyl-4-oxo-N-(1-phenylcyclobutyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1c(C(=O)NC2(c3ccccc3)CCC2)oc2c1C(=O)CCC2.
What is the InChIKey of 3-methyl-4-oxo-N-(1-phenylcyclobutyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is ROLQCKVWBSHLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-13-17-15(22)9-5-10-16(17)24-18(13)19(23)21-20(11-6-12-20)14-7-3-2-4-8-14/h2-4,7-8H,5-6,9-12H2,1H3,(H,21,23).
What are the key properties of 3-methyl-4-oxo-N-(1-phenylcyclobutyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
3-methyl-4-oxo-N-(1-phenylcyclobutyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 323.39 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxo-N-(1-phenylcyclobutyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 51117179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).