4-hydroxy-3,6,6-trimethyl-N-(3-nitrophenyl)-5,7-dihydro-4H-1-benzofuran-2-carboxamide

C18H20N2O5 — CID 18835011

IUPAC4-hydroxy-3,6,6-trimethyl-N-(3-nitrophenyl)-5,7-dihydro-4H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2cccc([N+](=O)[O-])c2)oc2c1C(O)CC(C)(C)C2
InChIInChI=1S/C18H20N2O5/c1-10-15-13(21)8-18(2,3)9-14(15)25-16(10)17(22)19-11-5-4-6-12(7-11)20(23)24/h4-7,13,21H,8-9H2,1-3H3,(H,19,22)
InChIKeyLFJGGTAPECEJQZ-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.75
Rot. Bonds3

About 4-hydroxy-3,6,6-trimethyl-N-(3-nitrophenyl)-5,7-dihydro-4H-1-benzofuran-2-carboxamide

4-hydroxy-3,6,6-trimethyl-N-(3-nitrophenyl)-5,7-dihydro-4H-1-benzofuran-2-carboxamide (PubChem CID 18835011) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is 4-hydroxy-3,6,6-trimethyl-N-(3-nitrophenyl)-5,7-dihydro-4H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name4-hydroxy-3,6,6-trimethyl-N-(3-nitrophenyl)-5,7-dihydro-4H-1-benzofuran-2-carboxamide
PubChem CID18835011
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name4-hydroxy-3,6,6-trimethyl-N-(3-nitrophenyl)-5,7-dihydro-4H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2cccc([N+](=O)[O-])c2)oc2c1C(O)CC(C)(C)C2
InChIInChI=1S/C18H20N2O5/c1-10-15-13(21)8-18(2,3)9-14(15)25-16(10)17(22)19-11-5-4-6-12(7-11)20(23)24/h4-7,13,21H,8-9H2,1-3H3,(H,19,22)
InChIKeyLFJGGTAPECEJQZ-UHFFFAOYSA-N
XLogP3.75
TPSA105.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,6,6-trimethyl-N-(4-nitrophenyl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 5268643
(4R)-4-hydroxy-N,N,3,6,6-pentamethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide
CID 27307706
4,4-dimethyl-N-(3-nitrophenyl)-2,6-dioxocyclohexane-1-carboxamide
CID 51105881
N-[(E)-[3-methyl-2-[(3-nitrophenyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide
CID 19158338
3-nitro-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]benzamide
CID 95976044
3-(methoxymethyl)-N-(3-nitrophenyl)-1-benzofuran-2-carboxamide
CID 9070735
1-adamantyl-[2-(3-nitroanilino)-2-oxoethyl]azanium
CID 9032282
ethane;N-(3-nitrophenyl)acetamide
CID 90876834
4-hydroxy-N-(3-nitrophenyl)benzamide
CID 22759587
5-hydroxy-1-N,3-N-bis(3-nitrophenyl)benzene-1,3-dicarboxamide
CID 15745029
1-(3-hydroxyphenyl)-3-(3-nitrophenyl)urea
CID 28540569
(4E)-4-[(3-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(3-nitrophenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160520

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3,6,6-trimethyl-N-(3-nitrophenyl)-5,7-dihydro-4H-1-benzofuran-2-carboxamide?
The IUPAC name of 4-hydroxy-3,6,6-trimethyl-N-(3-nitrophenyl)-5,7-dihydro-4H-1-benzofuran-2-carboxamide (CID 18835011) is 4-hydroxy-3,6,6-trimethyl-N-(3-nitrophenyl)-5,7-dihydro-4H-1-benzofuran-2-carboxamide.
What is the SMILES notation for 4-hydroxy-3,6,6-trimethyl-N-(3-nitrophenyl)-5,7-dihydro-4H-1-benzofuran-2-carboxamide?
The canonical SMILES for 4-hydroxy-3,6,6-trimethyl-N-(3-nitrophenyl)-5,7-dihydro-4H-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2cccc([N+](=O)[O-])c2)oc2c1C(O)CC(C)(C)C2.
What is the InChIKey of 4-hydroxy-3,6,6-trimethyl-N-(3-nitrophenyl)-5,7-dihydro-4H-1-benzofuran-2-carboxamide?
The InChIKey is LFJGGTAPECEJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-10-15-13(21)8-18(2,3)9-14(15)25-16(10)17(22)19-11-5-4-6-12(7-11)20(23)24/h4-7,13,21H,8-9H2,1-3H3,(H,19,22).
What are the key properties of 4-hydroxy-3,6,6-trimethyl-N-(3-nitrophenyl)-5,7-dihydro-4H-1-benzofuran-2-carboxamide?
4-hydroxy-3,6,6-trimethyl-N-(3-nitrophenyl)-5,7-dihydro-4H-1-benzofuran-2-carboxamide has a molecular weight of 344.37 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3,6,6-trimethyl-N-(3-nitrophenyl)-5,7-dihydro-4H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 18835011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).