6-[2-(6-tert-butyl-2,2-dimethyl-5-nitro-3H-1-benzofuran-7-yl)ethyl]-4-hydroxyoxan-2-one

C21H29NO6 — CID 19781064

IUPAC6-[2-(6-tert-butyl-2,2-dimethyl-5-nitro-3H-1-benzofuran-7-yl)ethyl]-4-hydroxyoxan-2-one
SMILESCC1(C)Cc2cc([N+](=O)[O-])c(C(C)(C)C)c(CCC3CC(O)CC(=O)O3)c2O1
InChIInChI=1S/C21H29NO6/c1-20(2,3)18-15(7-6-14-9-13(23)10-17(24)27-14)19-12(8-16(18)22(25)26)11-21(4,5)28-19/h8,13-14,23H,6-7,9-11H2,1-5H3
InChIKeyASCNPVOYRHRAFZ-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.60
Rot. Bonds4

About 6-[2-(6-tert-butyl-2,2-dimethyl-5-nitro-3H-1-benzofuran-7-yl)ethyl]-4-hydroxyoxan-2-one

6-[2-(6-tert-butyl-2,2-dimethyl-5-nitro-3H-1-benzofuran-7-yl)ethyl]-4-hydroxyoxan-2-one (PubChem CID 19781064) has the molecular formula C21H29NO6 and a molecular weight of 391.46 g/mol. Its IUPAC name is 6-[2-(6-tert-butyl-2,2-dimethyl-5-nitro-3H-1-benzofuran-7-yl)ethyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name6-[2-(6-tert-butyl-2,2-dimethyl-5-nitro-3H-1-benzofuran-7-yl)ethyl]-4-hydroxyoxan-2-one
PubChem CID19781064
Molecular FormulaC21H29NO6
Molecular Weight391.46 g/mol
Exact Mass391.20
IUPAC Name6-[2-(6-tert-butyl-2,2-dimethyl-5-nitro-3H-1-benzofuran-7-yl)ethyl]-4-hydroxyoxan-2-one
SMILESCC1(C)Cc2cc([N+](=O)[O-])c(C(C)(C)C)c(CCC3CC(O)CC(=O)O3)c2O1
InChIInChI=1S/C21H29NO6/c1-20(2,3)18-15(7-6-14-9-13(23)10-17(24)27-14)19-12(8-16(18)22(25)26)11-21(4,5)28-19/h8,13-14,23H,6-7,9-11H2,1-5H3
InChIKeyASCNPVOYRHRAFZ-UHFFFAOYSA-N
XLogP3.60
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 6-[2-(6-tert-butyl-2,2-dimethyl-5-nitro-3H-1-benzofuran-7-yl)ethyl]-4-hydroxyoxan-2-one?
The IUPAC name of 6-[2-(6-tert-butyl-2,2-dimethyl-5-nitro-3H-1-benzofuran-7-yl)ethyl]-4-hydroxyoxan-2-one (CID 19781064) is 6-[2-(6-tert-butyl-2,2-dimethyl-5-nitro-3H-1-benzofuran-7-yl)ethyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for 6-[2-(6-tert-butyl-2,2-dimethyl-5-nitro-3H-1-benzofuran-7-yl)ethyl]-4-hydroxyoxan-2-one?
The canonical SMILES for 6-[2-(6-tert-butyl-2,2-dimethyl-5-nitro-3H-1-benzofuran-7-yl)ethyl]-4-hydroxyoxan-2-one is CC1(C)Cc2cc([N+](=O)[O-])c(C(C)(C)C)c(CCC3CC(O)CC(=O)O3)c2O1.
What is the InChIKey of 6-[2-(6-tert-butyl-2,2-dimethyl-5-nitro-3H-1-benzofuran-7-yl)ethyl]-4-hydroxyoxan-2-one?
The InChIKey is ASCNPVOYRHRAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO6/c1-20(2,3)18-15(7-6-14-9-13(23)10-17(24)27-14)19-12(8-16(18)22(25)26)11-21(4,5)28-19/h8,13-14,23H,6-7,9-11H2,1-5H3.
What are the key properties of 6-[2-(6-tert-butyl-2,2-dimethyl-5-nitro-3H-1-benzofuran-7-yl)ethyl]-4-hydroxyoxan-2-one?
6-[2-(6-tert-butyl-2,2-dimethyl-5-nitro-3H-1-benzofuran-7-yl)ethyl]-4-hydroxyoxan-2-one has a molecular weight of 391.46 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(6-tert-butyl-2,2-dimethyl-5-nitro-3H-1-benzofuran-7-yl)ethyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 19781064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).