(4E)-N-(5-chloro-2-pyridinyl)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide

C17H18ClN3O3 — CID 6227558

IUPAC(4E)-N-(5-chloro-2-pyridinyl)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2ccc(Cl)cn2)oc2c1/C(=N/O)CC(C)(C)C2
InChIInChI=1S/C17H18ClN3O3/c1-9-14-11(21-23)6-17(2,3)7-12(14)24-15(9)16(22)20-13-5-4-10(18)8-19-13/h4-5,8,23H,6-7H2,1-3H3,(H,19,20,22)/b21-11+
InChIKeyZZAAFEPVYKPANW-SRZZPIQSSA-N
MW347.80 g/mol
LogP4.04
Rot. Bonds2

About (4E)-N-(5-chloro-2-pyridinyl)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide

(4E)-N-(5-chloro-2-pyridinyl)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide (PubChem CID 6227558) has the molecular formula C17H18ClN3O3 and a molecular weight of 347.80 g/mol. Its IUPAC name is (4E)-N-(5-chloro-2-pyridinyl)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-N-(5-chloro-2-pyridinyl)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
PubChem CID6227558
Molecular FormulaC17H18ClN3O3
Molecular Weight347.80 g/mol
Exact Mass347.10
IUPAC Name(4E)-N-(5-chloro-2-pyridinyl)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2ccc(Cl)cn2)oc2c1/C(=N/O)CC(C)(C)C2
InChIInChI=1S/C17H18ClN3O3/c1-9-14-11(21-23)6-17(2,3)7-12(14)24-15(9)16(22)20-13-5-4-10(18)8-19-13/h4-5,8,23H,6-7H2,1-3H3,(H,19,20,22)/b21-11+
InChIKeyZZAAFEPVYKPANW-SRZZPIQSSA-N
XLogP4.04
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 54.04
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

(4Z)-N-(2-bromophenyl)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835134
(4Z)-N-(4-chlorophenyl)-4-(diaminomethylidenehydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835471
(4E)-N-(5-chloro-2-pyridinyl)-4-(diaminomethylidenehydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162353
4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylic acid
CID 936952
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
(4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-N-(5-chloro-2-pyridinyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156814
[(Z)-[2-[[(4-chlorobenzoyl)amino]carbamoyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-ylidene]amino]urea
CID 18835817
N-(2,5-dichlorophenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 5268606
(4Z)-4-hydroxyimino-3,6,6-trimethyl-N'-(2-phenylacetyl)-5,7-dihydro-1-benzofuran-2-carbohydrazide
CID 18835167
(4Z)-N-butan-2-yl-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835062
N'-(4-chlorobenzoyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbohydrazide
CID 18832045

Frequently Asked Questions

What is the IUPAC name of (4E)-N-(5-chloro-2-pyridinyl)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-N-(5-chloro-2-pyridinyl)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide (CID 6227558) is (4E)-N-(5-chloro-2-pyridinyl)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-N-(5-chloro-2-pyridinyl)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-N-(5-chloro-2-pyridinyl)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2ccc(Cl)cn2)oc2c1/C(=N/O)CC(C)(C)C2.
What is the InChIKey of (4E)-N-(5-chloro-2-pyridinyl)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is ZZAAFEPVYKPANW-SRZZPIQSSA-N. The full InChI is InChI=1S/C17H18ClN3O3/c1-9-14-11(21-23)6-17(2,3)7-12(14)24-15(9)16(22)20-13-5-4-10(18)8-19-13/h4-5,8,23H,6-7H2,1-3H3,(H,19,20,22)/b21-11+.
What are the key properties of (4E)-N-(5-chloro-2-pyridinyl)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide?
(4E)-N-(5-chloro-2-pyridinyl)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 347.80 g/mol, XLogP of 4.04, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-N-(5-chloro-2-pyridinyl)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 6227558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).