4-hydroxyimino-3,6,6-trimethyl-N-pyridin-4-yl-5,7-dihydro-1-benzofuran-2-carboxamide

C17H19N3O3 — CID 4901151

IUPAC4-hydroxyimino-3,6,6-trimethyl-N-pyridin-4-yl-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2ccncc2)oc2c1C(=NO)CC(C)(C)C2
InChIInChI=1S/C17H19N3O3/c1-10-14-12(20-22)8-17(2,3)9-13(14)23-15(10)16(21)19-11-4-6-18-7-5-11/h4-7,22H,8-9H2,1-3H3,(H,18,19,21)
InChIKeyJADHMDPVLQRASU-UHFFFAOYSA-N
MW313.36 g/mol
LogP3.39
Rot. Bonds2

About 4-hydroxyimino-3,6,6-trimethyl-N-pyridin-4-yl-5,7-dihydro-1-benzofuran-2-carboxamide

4-hydroxyimino-3,6,6-trimethyl-N-pyridin-4-yl-5,7-dihydro-1-benzofuran-2-carboxamide (PubChem CID 4901151) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 4-hydroxyimino-3,6,6-trimethyl-N-pyridin-4-yl-5,7-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name4-hydroxyimino-3,6,6-trimethyl-N-pyridin-4-yl-5,7-dihydro-1-benzofuran-2-carboxamide
PubChem CID4901151
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name4-hydroxyimino-3,6,6-trimethyl-N-pyridin-4-yl-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2ccncc2)oc2c1C(=NO)CC(C)(C)C2
InChIInChI=1S/C17H19N3O3/c1-10-14-12(20-22)8-17(2,3)9-13(14)23-15(10)16(21)19-11-4-6-18-7-5-11/h4-7,22H,8-9H2,1-3H3,(H,18,19,21)
InChIKeyJADHMDPVLQRASU-UHFFFAOYSA-N
XLogP3.39
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4E)-N-(5-chloro-2-pyridinyl)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 6227558
ethyl 4-[[(4Z)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carbonyl]amino]benzoate
CID 18835126
(4E)-4-hydroxyimino-3,6,6-trimethyl-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide
CID 6222119
(4Z)-N-(2-bromophenyl)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835134
4-hydroxyimino-3,6,6-trimethyl-N-(pyridin-2-ylmethyl)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 4901482
3,6,6-trimethyl-4-oxo-N-phenyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 972766
4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylic acid
CID 936952
(4Z)-N-(4-bromophenyl)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835805
(4Z)-N-(4-chlorophenyl)-4-(diaminomethylidenehydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835471
N-(4-bromophenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 5268645
(4Z)-4-hydroxyimino-3,6,6-trimethyl-N'-(2-phenylacetyl)-5,7-dihydro-1-benzofuran-2-carbohydrazide
CID 18835167
(4Z)-N-(4-iodophenyl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835306

Frequently Asked Questions

What is the IUPAC name of 4-hydroxyimino-3,6,6-trimethyl-N-pyridin-4-yl-5,7-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of 4-hydroxyimino-3,6,6-trimethyl-N-pyridin-4-yl-5,7-dihydro-1-benzofuran-2-carboxamide (CID 4901151) is 4-hydroxyimino-3,6,6-trimethyl-N-pyridin-4-yl-5,7-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for 4-hydroxyimino-3,6,6-trimethyl-N-pyridin-4-yl-5,7-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for 4-hydroxyimino-3,6,6-trimethyl-N-pyridin-4-yl-5,7-dihydro-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2ccncc2)oc2c1C(=NO)CC(C)(C)C2.
What is the InChIKey of 4-hydroxyimino-3,6,6-trimethyl-N-pyridin-4-yl-5,7-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is JADHMDPVLQRASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-10-14-12(20-22)8-17(2,3)9-13(14)23-15(10)16(21)19-11-4-6-18-7-5-11/h4-7,22H,8-9H2,1-3H3,(H,18,19,21).
What are the key properties of 4-hydroxyimino-3,6,6-trimethyl-N-pyridin-4-yl-5,7-dihydro-1-benzofuran-2-carboxamide?
4-hydroxyimino-3,6,6-trimethyl-N-pyridin-4-yl-5,7-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 313.36 g/mol, XLogP of 3.39, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxyimino-3,6,6-trimethyl-N-pyridin-4-yl-5,7-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 4901151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).