3,6,6-trimethyl-N-(4-methylphenyl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide

C19H21NO3 — CID 1243050

IUPAC3,6,6-trimethyl-N-(4-methylphenyl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1ccc(NC(=O)c2oc3c(c2C)C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C19H21NO3/c1-11-5-7-13(8-6-11)20-18(22)17-12(2)16-14(21)9-19(3,4)10-15(16)23-17/h5-8H,9-10H2,1-4H3,(H,20,22)
InChIKeyNESWJROMVQRKKI-UHFFFAOYSA-N
MW311.38 g/mol
LogP4.30
Rot. Bonds2

About 3,6,6-trimethyl-N-(4-methylphenyl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide

3,6,6-trimethyl-N-(4-methylphenyl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide (PubChem CID 1243050) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 3,6,6-trimethyl-N-(4-methylphenyl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3,6,6-trimethyl-N-(4-methylphenyl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
PubChem CID1243050
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name3,6,6-trimethyl-N-(4-methylphenyl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1ccc(NC(=O)c2oc3c(c2C)C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C19H21NO3/c1-11-5-7-13(8-6-11)20-18(22)17-12(2)16-14(21)9-19(3,4)10-15(16)23-17/h5-8H,9-10H2,1-4H3,(H,20,22)
InChIKeyNESWJROMVQRKKI-UHFFFAOYSA-N
XLogP4.30
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,6,6-trimethyl-N-(4-methylphenyl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of 3,6,6-trimethyl-N-(4-methylphenyl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide (CID 1243050) is 3,6,6-trimethyl-N-(4-methylphenyl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3,6,6-trimethyl-N-(4-methylphenyl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for 3,6,6-trimethyl-N-(4-methylphenyl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide is Cc1ccc(NC(=O)c2oc3c(c2C)C(=O)CC(C)(C)C3)cc1.
What is the InChIKey of 3,6,6-trimethyl-N-(4-methylphenyl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is NESWJROMVQRKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-11-5-7-13(8-6-11)20-18(22)17-12(2)16-14(21)9-19(3,4)10-15(16)23-17/h5-8H,9-10H2,1-4H3,(H,20,22).
What are the key properties of 3,6,6-trimethyl-N-(4-methylphenyl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
3,6,6-trimethyl-N-(4-methylphenyl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 311.38 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,6-trimethyl-N-(4-methylphenyl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 1243050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).