3-[(3-methoxy-1,3-dihydro-2-benzofuran-1-yl)oxy]-1-methyl-4-nitro-1,3-dihydro-2-benzofuran

C18H17NO6 — CID 20829622

IUPAC3-[(3-methoxy-1,3-dihydro-2-benzofuran-1-yl)oxy]-1-methyl-4-nitro-1,3-dihydro-2-benzofuran
SMILESCOC1OC(OC2OC(C)c3cccc([N+](=O)[O-])c32)c2ccccc21
InChIInChI=1S/C18H17NO6/c1-10-11-8-5-9-14(19(20)21)15(11)18(23-10)25-17-13-7-4-3-6-12(13)16(22-2)24-17/h3-10,16-18H,1-2H3
InChIKeyQETUIMHYHVLJEF-UHFFFAOYSA-N
MW343.34 g/mol
LogP4.08
Rot. Bonds4

About 3-[(3-methoxy-1,3-dihydro-2-benzofuran-1-yl)oxy]-1-methyl-4-nitro-1,3-dihydro-2-benzofuran

3-[(3-methoxy-1,3-dihydro-2-benzofuran-1-yl)oxy]-1-methyl-4-nitro-1,3-dihydro-2-benzofuran (PubChem CID 20829622) has the molecular formula C18H17NO6 and a molecular weight of 343.34 g/mol. Its IUPAC name is 3-[(3-methoxy-1,3-dihydro-2-benzofuran-1-yl)oxy]-1-methyl-4-nitro-1,3-dihydro-2-benzofuran.

Molecular Properties

Compound Name3-[(3-methoxy-1,3-dihydro-2-benzofuran-1-yl)oxy]-1-methyl-4-nitro-1,3-dihydro-2-benzofuran
PubChem CID20829622
Molecular FormulaC18H17NO6
Molecular Weight343.34 g/mol
Exact Mass343.11
IUPAC Name3-[(3-methoxy-1,3-dihydro-2-benzofuran-1-yl)oxy]-1-methyl-4-nitro-1,3-dihydro-2-benzofuran
SMILESCOC1OC(OC2OC(C)c3cccc([N+](=O)[O-])c32)c2ccccc21
InChIInChI=1S/C18H17NO6/c1-10-11-8-5-9-14(19(20)21)15(11)18(23-10)25-17-13-7-4-3-6-12(13)16(22-2)24-17/h3-10,16-18H,1-2H3
InChIKeyQETUIMHYHVLJEF-UHFFFAOYSA-N
XLogP4.08
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 54.08
H-Bond Donors ≤ 50
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 3-[(3-methoxy-1,3-dihydro-2-benzofuran-1-yl)oxy]-1-methyl-4-nitro-1,3-dihydro-2-benzofuran?
The IUPAC name of 3-[(3-methoxy-1,3-dihydro-2-benzofuran-1-yl)oxy]-1-methyl-4-nitro-1,3-dihydro-2-benzofuran (CID 20829622) is 3-[(3-methoxy-1,3-dihydro-2-benzofuran-1-yl)oxy]-1-methyl-4-nitro-1,3-dihydro-2-benzofuran.
What is the SMILES notation for 3-[(3-methoxy-1,3-dihydro-2-benzofuran-1-yl)oxy]-1-methyl-4-nitro-1,3-dihydro-2-benzofuran?
The canonical SMILES for 3-[(3-methoxy-1,3-dihydro-2-benzofuran-1-yl)oxy]-1-methyl-4-nitro-1,3-dihydro-2-benzofuran is COC1OC(OC2OC(C)c3cccc([N+](=O)[O-])c32)c2ccccc21.
What is the InChIKey of 3-[(3-methoxy-1,3-dihydro-2-benzofuran-1-yl)oxy]-1-methyl-4-nitro-1,3-dihydro-2-benzofuran?
The InChIKey is QETUIMHYHVLJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO6/c1-10-11-8-5-9-14(19(20)21)15(11)18(23-10)25-17-13-7-4-3-6-12(13)16(22-2)24-17/h3-10,16-18H,1-2H3.
What are the key properties of 3-[(3-methoxy-1,3-dihydro-2-benzofuran-1-yl)oxy]-1-methyl-4-nitro-1,3-dihydro-2-benzofuran?
3-[(3-methoxy-1,3-dihydro-2-benzofuran-1-yl)oxy]-1-methyl-4-nitro-1,3-dihydro-2-benzofuran has a molecular weight of 343.34 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxy-1,3-dihydro-2-benzofuran-1-yl)oxy]-1-methyl-4-nitro-1,3-dihydro-2-benzofuran is sourced from PubChem (CID 20829622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).