methyl 2-methyl-5-(3-nitrobenzoyl)oxy-1-benzofuran-3-carboxylate

C18H13NO7 — CID 1345724

IUPACmethyl 2-methyl-5-(3-nitrobenzoyl)oxy-1-benzofuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc12
InChIInChI=1S/C18H13NO7/c1-10-16(18(21)24-2)14-9-13(6-7-15(14)25-10)26-17(20)11-4-3-5-12(8-11)19(22)23/h3-9H,1-2H3
InChIKeyDEBVCFPSYXNEMV-UHFFFAOYSA-N
MW355.30 g/mol
LogP3.66
Rot. Bonds4

About methyl 2-methyl-5-(3-nitrobenzoyl)oxy-1-benzofuran-3-carboxylate

methyl 2-methyl-5-(3-nitrobenzoyl)oxy-1-benzofuran-3-carboxylate (PubChem CID 1345724) has the molecular formula C18H13NO7 and a molecular weight of 355.30 g/mol. Its IUPAC name is methyl 2-methyl-5-(3-nitrobenzoyl)oxy-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-(3-nitrobenzoyl)oxy-1-benzofuran-3-carboxylate
PubChem CID1345724
Molecular FormulaC18H13NO7
Molecular Weight355.30 g/mol
Exact Mass355.07
IUPAC Namemethyl 2-methyl-5-(3-nitrobenzoyl)oxy-1-benzofuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc12
InChIInChI=1S/C18H13NO7/c1-10-16(18(21)24-2)14-9-13(6-7-15(14)25-10)26-17(20)11-4-3-5-12(8-11)19(22)23/h3-9H,1-2H3
InChIKeyDEBVCFPSYXNEMV-UHFFFAOYSA-N
XLogP3.66
TPSA108.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.30
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-(3-nitrobenzoyl)oxy-1-benzofuran-3-carboxylate?
The IUPAC name of methyl 2-methyl-5-(3-nitrobenzoyl)oxy-1-benzofuran-3-carboxylate (CID 1345724) is methyl 2-methyl-5-(3-nitrobenzoyl)oxy-1-benzofuran-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-(3-nitrobenzoyl)oxy-1-benzofuran-3-carboxylate?
The canonical SMILES for methyl 2-methyl-5-(3-nitrobenzoyl)oxy-1-benzofuran-3-carboxylate is COC(=O)c1c(C)oc2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc12.
What is the InChIKey of methyl 2-methyl-5-(3-nitrobenzoyl)oxy-1-benzofuran-3-carboxylate?
The InChIKey is DEBVCFPSYXNEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO7/c1-10-16(18(21)24-2)14-9-13(6-7-15(14)25-10)26-17(20)11-4-3-5-12(8-11)19(22)23/h3-9H,1-2H3.
What are the key properties of methyl 2-methyl-5-(3-nitrobenzoyl)oxy-1-benzofuran-3-carboxylate?
methyl 2-methyl-5-(3-nitrobenzoyl)oxy-1-benzofuran-3-carboxylate has a molecular weight of 355.30 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-(3-nitrobenzoyl)oxy-1-benzofuran-3-carboxylate is sourced from PubChem (CID 1345724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).