3-nitro-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]benzamide

C18H20N2O4 — CID 95976044

IUPAC3-nitro-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]benzamide
SMILESCc1cc2c(o1)CC(C)(C)C[C@@H]2NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H20N2O4/c1-11-7-14-15(9-18(2,3)10-16(14)24-11)19-17(21)12-5-4-6-13(8-12)20(22)23/h4-8,15H,9-10H2,1-3H3,(H,19,21)/t15-/m0/s1
InChIKeyLFRHJOPVEIJZEF-HNNXBMFYSA-N
MW328.37 g/mol
LogP3.94
Rot. Bonds3

About 3-nitro-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]benzamide

3-nitro-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]benzamide (PubChem CID 95976044) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is 3-nitro-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]benzamide
PubChem CID95976044
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name3-nitro-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]benzamide
SMILESCc1cc2c(o1)CC(C)(C)C[C@@H]2NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H20N2O4/c1-11-7-14-15(9-18(2,3)10-16(14)24-11)19-17(21)12-5-4-6-13(8-12)20(22)23/h4-8,15H,9-10H2,1-3H3,(H,19,21)/t15-/m0/s1
InChIKeyLFRHJOPVEIJZEF-HNNXBMFYSA-N
XLogP3.94
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-(6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)-3-nitrobenzamide
CID 4861057
4-bromo-2,5-dimethyl-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)furan-3-carboxamide
CID 55782819
2-bromo-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)furan-3-carboxamide
CID 106853310
N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 136580054
2-methyl-1-methylsulfonyl-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)-2,3-dihydroindole-5-carboxamide
CID 55782810
3-amino-3-methyl-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)butanamide
CID 64683856
3-ethylsulfanyl-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)propanamide
CID 47248732
3-phenyl-2-sulfanylidene-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)-1H-imidazole-4-carboxamide
CID 51118419
5-chloro-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)pentanamide
CID 43701687
(E)-3-cyclopropyl-N-[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]but-2-enamide
CID 97456167
3-nitro-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide
CID 2802653
N-[(1S,3R)-2,2-dimethyl-3-propan-2-yloxycyclobutyl]-3-nitrobenzamide
CID 97309175

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]benzamide?
The IUPAC name of 3-nitro-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]benzamide (CID 95976044) is 3-nitro-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]benzamide.
What is the SMILES notation for 3-nitro-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]benzamide?
The canonical SMILES for 3-nitro-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]benzamide is Cc1cc2c(o1)CC(C)(C)C[C@@H]2NC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]benzamide?
The InChIKey is LFRHJOPVEIJZEF-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-11-7-14-15(9-18(2,3)10-16(14)24-11)19-17(21)12-5-4-6-13(8-12)20(22)23/h4-8,15H,9-10H2,1-3H3,(H,19,21)/t15-/m0/s1.
What are the key properties of 3-nitro-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]benzamide?
3-nitro-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]benzamide has a molecular weight of 328.37 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]benzamide is sourced from PubChem (CID 95976044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).