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

C18H19NO4 — CID 51116101

IUPACN-(2-hydroxyphenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2ccccc2O)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C18H19NO4/c1-10-15-13(21)8-18(2,3)9-14(15)23-16(10)17(22)19-11-6-4-5-7-12(11)20/h4-7,20H,8-9H2,1-3H3,(H,19,22)
InChIKeyIKRONHGGQUYYBF-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.70
Rot. Bonds2

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

N-(2-hydroxyphenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide (PubChem CID 51116101) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is N-(2-hydroxyphenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxyphenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
PubChem CID51116101
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC NameN-(2-hydroxyphenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2ccccc2O)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C18H19NO4/c1-10-15-13(21)8-18(2,3)9-14(15)23-16(10)17(22)19-11-6-4-5-7-12(11)20/h4-7,20H,8-9H2,1-3H3,(H,19,22)
InChIKeyIKRONHGGQUYYBF-UHFFFAOYSA-N
XLogP3.70
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3,6,6-trimethyl-4-oxo-N-phenyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 972766
N-(2,5-dichlorophenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 5268606
N-(4-bromophenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 5268645
(4Z)-N-(2-bromophenyl)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835134
3,6,6-trimethyl-N-(4-nitrophenyl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 5268643
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-(dimethylamino)-5-(trifluoromethyl)phenyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 55773859
N'-(4-chlorobenzoyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbohydrazide
CID 18832045
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-(2-bromophenyl)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835795
N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18832077

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyphenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of N-(2-hydroxyphenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide (CID 51116101) is N-(2-hydroxyphenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(2-hydroxyphenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(2-hydroxyphenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2ccccc2O)oc2c1C(=O)CC(C)(C)C2.
What is the InChIKey of N-(2-hydroxyphenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is IKRONHGGQUYYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-10-15-13(21)8-18(2,3)9-14(15)23-16(10)17(22)19-11-6-4-5-7-12(11)20/h4-7,20H,8-9H2,1-3H3,(H,19,22).
What are the key properties of N-(2-hydroxyphenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
N-(2-hydroxyphenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 313.35 g/mol, XLogP of 3.70, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyphenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 51116101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).