[4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 2-nitrobenzoate

C27H24N2O6 — CID 134148781

IUPAC[4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 2-nitrobenzoate
SMILESCC(C)CNC(=O)c1c(-c2ccc(COC(=O)c3ccccc3[N+](=O)[O-])cc2)oc2ccccc12
InChIInChI=1S/C27H24N2O6/c1-17(2)15-28-26(30)24-21-8-4-6-10-23(21)35-25(24)19-13-11-18(12-14-19)16-34-27(31)20-7-3-5-9-22(20)29(32)33/h3-14,17H,15-16H2,1-2H3,(H,28,30)
InChIKeyJCLGOVWKVNDRNP-UHFFFAOYSA-N
MW472.50 g/mol
LogP5.75
Rot. Bonds8

About [4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 2-nitrobenzoate

[4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 2-nitrobenzoate (PubChem CID 134148781) has the molecular formula C27H24N2O6 and a molecular weight of 472.50 g/mol. Its IUPAC name is [4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 2-nitrobenzoate.

Molecular Properties

Compound Name[4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 2-nitrobenzoate
PubChem CID134148781
Molecular FormulaC27H24N2O6
Molecular Weight472.50 g/mol
Exact Mass472.16
IUPAC Name[4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 2-nitrobenzoate
SMILESCC(C)CNC(=O)c1c(-c2ccc(COC(=O)c3ccccc3[N+](=O)[O-])cc2)oc2ccccc12
InChIInChI=1S/C27H24N2O6/c1-17(2)15-28-26(30)24-21-8-4-6-10-23(21)35-25(24)19-13-11-18(12-14-19)16-34-27(31)20-7-3-5-9-22(20)29(32)33/h3-14,17H,15-16H2,1-2H3,(H,28,30)
InChIKeyJCLGOVWKVNDRNP-UHFFFAOYSA-N
XLogP5.75
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.50
LogP ≤ 55.75
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 [4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 2-nitrobenzoate?
The IUPAC name of [4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 2-nitrobenzoate (CID 134148781) is [4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 2-nitrobenzoate.
What is the SMILES notation for [4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 2-nitrobenzoate?
The canonical SMILES for [4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 2-nitrobenzoate is CC(C)CNC(=O)c1c(-c2ccc(COC(=O)c3ccccc3[N+](=O)[O-])cc2)oc2ccccc12.
What is the InChIKey of [4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 2-nitrobenzoate?
The InChIKey is JCLGOVWKVNDRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O6/c1-17(2)15-28-26(30)24-21-8-4-6-10-23(21)35-25(24)19-13-11-18(12-14-19)16-34-27(31)20-7-3-5-9-22(20)29(32)33/h3-14,17H,15-16H2,1-2H3,(H,28,30).
What are the key properties of [4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 2-nitrobenzoate?
[4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 2-nitrobenzoate has a molecular weight of 472.50 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 2-nitrobenzoate is sourced from PubChem (CID 134148781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).