3,6,6-trimethyl-4-oxo-N-phenyl-5,7-dihydro-1-benzofuran-2-carboxamide

C18H19NO3 — CID 972766

IUPAC3,6,6-trimethyl-4-oxo-N-phenyl-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2ccccc2)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C18H19NO3/c1-11-15-13(20)9-18(2,3)10-14(15)22-16(11)17(21)19-12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3,(H,19,21)
InChIKeyVIGLOZXNLGUYGN-UHFFFAOYSA-N
MW297.35 g/mol
LogP4.00
Rot. Bonds2

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

3,6,6-trimethyl-4-oxo-N-phenyl-5,7-dihydro-1-benzofuran-2-carboxamide (PubChem CID 972766) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 3,6,6-trimethyl-4-oxo-N-phenyl-5,7-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3,6,6-trimethyl-4-oxo-N-phenyl-5,7-dihydro-1-benzofuran-2-carboxamide
PubChem CID972766
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name3,6,6-trimethyl-4-oxo-N-phenyl-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2ccccc2)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C18H19NO3/c1-11-15-13(20)9-18(2,3)10-14(15)22-16(11)17(21)19-12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3,(H,19,21)
InChIKeyVIGLOZXNLGUYGN-UHFFFAOYSA-N
XLogP4.00
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-bromophenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 5268645
3,6,6-trimethyl-N-(4-nitrophenyl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 5268643
N-(2-hydroxyphenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 51116101
3,6,6-trimethyl-4-oxo-N-[(1S)-1-phenylethyl]-5,7-dihydro-1-benzofuran-2-carboxamide
CID 41111734
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 46488124
N-(2,5-dichlorophenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 5268606
(4Z)-N-(4-iodophenyl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835306
3,6,6-trimethyl-4-oxo-N-(3-oxo-1,2-dihydroisoindol-5-yl)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 51128834
(4Z)-N-(4-acetylphenyl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835310
N-[[4-(furan-2-carbonylamino)phenyl]methyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 55775998
4-hydroxyimino-3,6,6-trimethyl-N-pyridin-4-yl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 4901151
N-[3-(4-bromoanilino)-3-oxopropyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 55951465

Frequently Asked Questions

What is the IUPAC name of 3,6,6-trimethyl-4-oxo-N-phenyl-5,7-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of 3,6,6-trimethyl-4-oxo-N-phenyl-5,7-dihydro-1-benzofuran-2-carboxamide (CID 972766) is 3,6,6-trimethyl-4-oxo-N-phenyl-5,7-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3,6,6-trimethyl-4-oxo-N-phenyl-5,7-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for 3,6,6-trimethyl-4-oxo-N-phenyl-5,7-dihydro-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2ccccc2)oc2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 3,6,6-trimethyl-4-oxo-N-phenyl-5,7-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is VIGLOZXNLGUYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-11-15-13(20)9-18(2,3)10-14(15)22-16(11)17(21)19-12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3,(H,19,21).
What are the key properties of 3,6,6-trimethyl-4-oxo-N-phenyl-5,7-dihydro-1-benzofuran-2-carboxamide?
3,6,6-trimethyl-4-oxo-N-phenyl-5,7-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 297.35 g/mol, XLogP of 4.00, 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-4-oxo-N-phenyl-5,7-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 972766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).