[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate

C26H20Cl2N2O5 — CID 4055441

IUPAC[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc(C)c(N2C(=O)c3ccc(C(=O)OC(C)C(=O)Nc4cc(Cl)ccc4Cl)cc3C2=O)c1
InChIInChI=1S/C26H20Cl2N2O5/c1-13-4-5-14(2)22(10-13)30-24(32)18-8-6-16(11-19(18)25(30)33)26(34)35-15(3)23(31)29-21-12-17(27)7-9-20(21)28/h4-12,15H,1-3H3,(H,29,31)
InChIKeyGHCUHYKELQFWRW-UHFFFAOYSA-N
MW511.36 g/mol
LogP5.59
Rot. Bonds5

About [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate

[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 4055441) has the molecular formula C26H20Cl2N2O5 and a molecular weight of 511.36 g/mol. Its IUPAC name is [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID4055441
Molecular FormulaC26H20Cl2N2O5
Molecular Weight511.36 g/mol
Exact Mass510.07
IUPAC Name[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc(C)c(N2C(=O)c3ccc(C(=O)OC(C)C(=O)Nc4cc(Cl)ccc4Cl)cc3C2=O)c1
InChIInChI=1S/C26H20Cl2N2O5/c1-13-4-5-14(2)22(10-13)30-24(32)18-8-6-16(11-19(18)25(30)33)26(34)35-15(3)23(31)29-21-12-17(27)7-9-20(21)28/h4-12,15H,1-3H3,(H,29,31)
InChIKeyGHCUHYKELQFWRW-UHFFFAOYSA-N
XLogP5.59
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.36
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 55419760
[1-(2,6-diethylanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4051271
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 47011584
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 27362381
[(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 98419618
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(2,4-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2283483
N-(2,4-dichlorophenyl)-2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 26720485
methyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 823424
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 5124484
[1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 43014858
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 41071617
[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylate
CID 4055435

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 4055441) is [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate is Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)OC(C)C(=O)Nc4cc(Cl)ccc4Cl)cc3C2=O)c1.
What is the InChIKey of [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is GHCUHYKELQFWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2N2O5/c1-13-4-5-14(2)22(10-13)30-24(32)18-8-6-16(11-19(18)25(30)33)26(34)35-15(3)23(31)29-21-12-17(27)7-9-20(21)28/h4-12,15H,1-3H3,(H,29,31).
What are the key properties of [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 511.36 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 4055441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).