(3-nitrophenyl)methyl 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate

C20H19NO6 — CID 55312482

IUPAC(3-nitrophenyl)methyl 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate
SMILESCC(C)OCc1c(C(=O)OCc2cccc([N+](=O)[O-])c2)oc2ccccc12
InChIInChI=1S/C20H19NO6/c1-13(2)25-12-17-16-8-3-4-9-18(16)27-19(17)20(22)26-11-14-6-5-7-15(10-14)21(23)24/h3-10,13H,11-12H2,1-2H3
InChIKeyJBBIVNUZFKDUMR-UHFFFAOYSA-N
MW369.37 g/mol
LogP4.62
Rot. Bonds7

About (3-nitrophenyl)methyl 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate

(3-nitrophenyl)methyl 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 55312482) has the molecular formula C20H19NO6 and a molecular weight of 369.37 g/mol. Its IUPAC name is (3-nitrophenyl)methyl 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(3-nitrophenyl)methyl 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate
PubChem CID55312482
Molecular FormulaC20H19NO6
Molecular Weight369.37 g/mol
Exact Mass369.12
IUPAC Name(3-nitrophenyl)methyl 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate
SMILESCC(C)OCc1c(C(=O)OCc2cccc([N+](=O)[O-])c2)oc2ccccc12
InChIInChI=1S/C20H19NO6/c1-13(2)25-12-17-16-8-3-4-9-18(16)27-19(17)20(22)26-11-14-6-5-7-15(10-14)21(23)24/h3-10,13H,11-12H2,1-2H3
InChIKeyJBBIVNUZFKDUMR-UHFFFAOYSA-N
XLogP4.62
TPSA91.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 54.62
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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Related Compounds

(3-nitrophenyl)methyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 3908224
3-(methoxymethyl)-N-(3-nitrophenyl)-1-benzofuran-2-carboxamide
CID 9070735
(3-methoxyphenyl)methyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 18098570
dimethyl 5-amino-3-[[3-(propan-2-yloxymethyl)-1-benzofuran-2-carbonyl]oxymethyl]thiophene-2,4-dicarboxylate
CID 2570698
[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate
CID 6158280
3-(ethoxymethyl)-N'-(3-nitrobenzoyl)-1-benzofuran-2-carbohydrazide
CID 8867085
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate
CID 55312311
N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(phenoxymethyl)-1-benzofuran-2-carboxamide
CID 16960532
ethyl 3-[[2-(4-nitrophenoxy)acetyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 8566318
(3-nitrophenyl)methyl 3-(2-methylpropanoylamino)benzoate
CID 965891
[(3R)-3-cyano-4-imino-2-oxopentyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate
CID 7809400
[2-(3-nitroanilino)-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 4317210

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)methyl 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of (3-nitrophenyl)methyl 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate (CID 55312482) is (3-nitrophenyl)methyl 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for (3-nitrophenyl)methyl 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for (3-nitrophenyl)methyl 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate is CC(C)OCc1c(C(=O)OCc2cccc([N+](=O)[O-])c2)oc2ccccc12.
What is the InChIKey of (3-nitrophenyl)methyl 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate?
The InChIKey is JBBIVNUZFKDUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO6/c1-13(2)25-12-17-16-8-3-4-9-18(16)27-19(17)20(22)26-11-14-6-5-7-15(10-14)21(23)24/h3-10,13H,11-12H2,1-2H3.
What are the key properties of (3-nitrophenyl)methyl 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate?
(3-nitrophenyl)methyl 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 369.37 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)methyl 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 55312482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).