[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate

C24H16ClN3O7 — CID 3989944

IUPAC[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCC(OC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H16ClN3O7/c1-13(21(29)26-16-3-2-4-18(12-16)28(33)34)35-24(32)14-5-10-19-20(11-14)23(31)27(22(19)30)17-8-6-15(25)7-9-17/h2-13H,1H3,(H,26,29)
InChIKeyBDTLSOVQIQIJLS-UHFFFAOYSA-N
MW493.86 g/mol
LogP4.23
Rot. Bonds6

About [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate

[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 3989944) has the molecular formula C24H16ClN3O7 and a molecular weight of 493.86 g/mol. Its IUPAC name is [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID3989944
Molecular FormulaC24H16ClN3O7
Molecular Weight493.86 g/mol
Exact Mass493.07
IUPAC Name[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCC(OC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H16ClN3O7/c1-13(21(29)26-16-3-2-4-18(12-16)28(33)34)35-24(32)14-5-10-19-20(11-14)23(31)27(22(19)30)17-8-6-15(25)7-9-17/h2-13H,1H3,(H,26,29)
InChIKeyBDTLSOVQIQIJLS-UHFFFAOYSA-N
XLogP4.23
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.86
LogP ≤ 54.23
H-Bond Donors ≤ 51
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': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[1-(3-nitroanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate
CID 55375835
[(2R)-1-oxo-1-phenylpropan-2-yl] 2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1203794
[(2R)-1-oxo-1-phenylpropan-2-yl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1009914
[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 46796317
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 55305009
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 2625561
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7768399
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 46621993
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2549256
2-(4-fluorophenyl)-N-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 9410846
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 2537778
[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 2521766

Frequently Asked Questions

What is the IUPAC name of [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate (CID 3989944) is [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate is CC(OC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is BDTLSOVQIQIJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClN3O7/c1-13(21(29)26-16-3-2-4-18(12-16)28(33)34)35-24(32)14-5-10-19-20(11-14)23(31)27(22(19)30)17-8-6-15(25)7-9-17/h2-13H,1H3,(H,26,29).
What are the key properties of [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 493.86 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 3989944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).