[4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]phenyl] furan-2-carboxylate

C23H14N2O10 — CID 19646158

IUPAC[4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]phenyl] furan-2-carboxylate
SMILESO=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)OCC(=O)c1ccc(OC(=O)c2ccco2)cc1
InChIInChI=1S/C23H14N2O10/c26-17(13-6-8-14(9-7-13)35-23(30)18-5-2-10-33-18)12-34-19(27)11-24-21(28)15-3-1-4-16(25(31)32)20(15)22(24)29/h1-10H,11-12H2
InChIKeyRCTQKHQGQQAHKI-UHFFFAOYSA-N
MW478.37 g/mol
LogP2.43
Rot. Bonds8

About [4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]phenyl] furan-2-carboxylate

[4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]phenyl] furan-2-carboxylate (PubChem CID 19646158) has the molecular formula C23H14N2O10 and a molecular weight of 478.37 g/mol. Its IUPAC name is [4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]phenyl] furan-2-carboxylate
PubChem CID19646158
Molecular FormulaC23H14N2O10
Molecular Weight478.37 g/mol
Exact Mass478.06
IUPAC Name[4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]phenyl] furan-2-carboxylate
SMILESO=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)OCC(=O)c1ccc(OC(=O)c2ccco2)cc1
InChIInChI=1S/C23H14N2O10/c26-17(13-6-8-14(9-7-13)35-23(30)18-5-2-10-33-18)12-34-19(27)11-24-21(28)15-3-1-4-16(25(31)32)20(15)22(24)29/h1-10H,11-12H2
InChIKeyRCTQKHQGQQAHKI-UHFFFAOYSA-N
XLogP2.43
TPSA163.33 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.37
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]phenyl] furan-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phenacyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3996140
[2-(4-bromophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3950849
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 7183616
(2-amino-2-oxoethyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3364933
[4-[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]phenyl] furan-2-carboxylate
CID 3989332
[4-[2-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoyloxy]acetyl]phenyl] 4-methylbenzoate
CID 19646108
[4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] benzoate
CID 19646099
[2-(2-chlorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 1295643
(2-oxo-2-thiophen-2-ylethyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 7183677
[2-(4-bromophenyl)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 3551788
[4-[2-(4-nitrobenzoyl)oxyacetyl]phenyl] furan-2-carboxylate
CID 5219766
methyl 2-[4-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyphenyl]acetate
CID 4858491

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]phenyl] furan-2-carboxylate?
The IUPAC name of [4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]phenyl] furan-2-carboxylate (CID 19646158) is [4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]phenyl] furan-2-carboxylate.
What is the SMILES notation for [4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]phenyl] furan-2-carboxylate?
The canonical SMILES for [4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]phenyl] furan-2-carboxylate is O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)OCC(=O)c1ccc(OC(=O)c2ccco2)cc1.
What is the InChIKey of [4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]phenyl] furan-2-carboxylate?
The InChIKey is RCTQKHQGQQAHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14N2O10/c26-17(13-6-8-14(9-7-13)35-23(30)18-5-2-10-33-18)12-34-19(27)11-24-21(28)15-3-1-4-16(25(31)32)20(15)22(24)29/h1-10H,11-12H2.
What are the key properties of [4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]phenyl] furan-2-carboxylate?
[4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]phenyl] furan-2-carboxylate has a molecular weight of 478.37 g/mol, XLogP of 2.43, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 19646158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).