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

C28H26N2O6 — CID 134143445

IUPAC[4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 2-(4-nitrophenyl)acetate
SMILESCC(C)CNC(=O)c1c(-c2ccc(COC(=O)Cc3ccc([N+](=O)[O-])cc3)cc2)oc2ccccc12
InChIInChI=1S/C28H26N2O6/c1-18(2)16-29-28(32)26-23-5-3-4-6-24(23)36-27(26)21-11-7-20(8-12-21)17-35-25(31)15-19-9-13-22(14-10-19)30(33)34/h3-14,18H,15-17H2,1-2H3,(H,29,32)
InChIKeyUFLAYAKBWJUZLN-UHFFFAOYSA-N
MW486.52 g/mol
LogP5.68
Rot. Bonds9

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

[4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 2-(4-nitrophenyl)acetate (PubChem CID 134143445) has the molecular formula C28H26N2O6 and a molecular weight of 486.52 g/mol. Its IUPAC name is [4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 2-(4-nitrophenyl)acetate.

Molecular Properties

Compound Name[4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 2-(4-nitrophenyl)acetate
PubChem CID134143445
Molecular FormulaC28H26N2O6
Molecular Weight486.52 g/mol
Exact Mass486.18
IUPAC Name[4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 2-(4-nitrophenyl)acetate
SMILESCC(C)CNC(=O)c1c(-c2ccc(COC(=O)Cc3ccc([N+](=O)[O-])cc3)cc2)oc2ccccc12
InChIInChI=1S/C28H26N2O6/c1-18(2)16-29-28(32)26-23-5-3-4-6-24(23)36-27(26)21-11-7-20(8-12-21)17-35-25(31)15-19-9-13-22(14-10-19)30(33)34/h3-14,18H,15-17H2,1-2H3,(H,29,32)
InChIKeyUFLAYAKBWJUZLN-UHFFFAOYSA-N
XLogP5.68
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.52
LogP ≤ 55.68
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-(4-nitrophenyl)acetate?
The IUPAC name of [4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 2-(4-nitrophenyl)acetate (CID 134143445) is [4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 2-(4-nitrophenyl)acetate.
What is the SMILES notation for [4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 2-(4-nitrophenyl)acetate?
The canonical SMILES for [4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 2-(4-nitrophenyl)acetate is CC(C)CNC(=O)c1c(-c2ccc(COC(=O)Cc3ccc([N+](=O)[O-])cc3)cc2)oc2ccccc12.
What is the InChIKey of [4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 2-(4-nitrophenyl)acetate?
The InChIKey is UFLAYAKBWJUZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O6/c1-18(2)16-29-28(32)26-23-5-3-4-6-24(23)36-27(26)21-11-7-20(8-12-21)17-35-25(31)15-19-9-13-22(14-10-19)30(33)34/h3-14,18H,15-17H2,1-2H3,(H,29,32).
What are the key properties of [4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 2-(4-nitrophenyl)acetate?
[4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 2-(4-nitrophenyl)acetate has a molecular weight of 486.52 g/mol, XLogP of 5.68, 9 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-(4-nitrophenyl)acetate is sourced from PubChem (CID 134143445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).