[4-[(2R)-3-(2,4-dichloroanilino)-2-(1,3-dioxoisoindol-2-yl)-3-oxopropyl]phenyl] acetate

C25H18Cl2N2O5 — CID 2536311

IUPAC[4-[(2R)-3-(2,4-dichloroanilino)-2-(1,3-dioxoisoindol-2-yl)-3-oxopropyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C[C@H](C(=O)Nc2ccc(Cl)cc2Cl)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C25H18Cl2N2O5/c1-14(30)34-17-9-6-15(7-10-17)12-22(23(31)28-21-11-8-16(26)13-20(21)27)29-24(32)18-4-2-3-5-19(18)25(29)33/h2-11,13,22H,12H2,1H3,(H,28,31)/t22-/m1/s1
InChIKeyPCUHNIMCUBHVDB-JOCHJYFZSA-N
MW497.33 g/mol
LogP4.76
Rot. Bonds6

About [4-[(2R)-3-(2,4-dichloroanilino)-2-(1,3-dioxoisoindol-2-yl)-3-oxopropyl]phenyl] acetate

[4-[(2R)-3-(2,4-dichloroanilino)-2-(1,3-dioxoisoindol-2-yl)-3-oxopropyl]phenyl] acetate (PubChem CID 2536311) has the molecular formula C25H18Cl2N2O5 and a molecular weight of 497.33 g/mol. Its IUPAC name is [4-[(2R)-3-(2,4-dichloroanilino)-2-(1,3-dioxoisoindol-2-yl)-3-oxopropyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(2R)-3-(2,4-dichloroanilino)-2-(1,3-dioxoisoindol-2-yl)-3-oxopropyl]phenyl] acetate
PubChem CID2536311
Molecular FormulaC25H18Cl2N2O5
Molecular Weight497.33 g/mol
Exact Mass496.06
IUPAC Name[4-[(2R)-3-(2,4-dichloroanilino)-2-(1,3-dioxoisoindol-2-yl)-3-oxopropyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C[C@H](C(=O)Nc2ccc(Cl)cc2Cl)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C25H18Cl2N2O5/c1-14(30)34-17-9-6-15(7-10-17)12-22(23(31)28-21-11-8-16(26)13-20(21)27)29-24(32)18-4-2-3-5-19(18)25(29)33/h2-11,13,22H,12H2,1H3,(H,28,31)/t22-/m1/s1
InChIKeyPCUHNIMCUBHVDB-JOCHJYFZSA-N
XLogP4.76
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.33
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[(2R)-3-(2,4-dichloroanilino)-2-(1,3-dioxoisoindol-2-yl)-3-oxopropyl]phenyl] acetate with MolForge

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Related Compounds

[4-[2-(1,3-dioxoisoindol-2-yl)-3-(3-ethynylanilino)-3-oxopropyl]phenyl] acetate
CID 43043273
N-(2,4-dichlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanamide
CID 19176296
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 2791524
(2R)-N-(3,5-dichlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 1189000
(2R)-N-(2,5-dichlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 8760285
N-(2,4-dichlorophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanamide
CID 19133888
methyl 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]benzoate
CID 1112294
(2R)-N-(2-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 985938
N'-[2-(4-chlorophenoxy)acetyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanehydrazide
CID 2787545
N-(2,4-dichlorophenyl)-2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-3-phenylpropanamide
CID 3634045
(2S)-N-(2,4-dichlorophenyl)-2-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanamide
CID 124716987
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(2-ethoxyphenyl)-3-phenylpropanamide
CID 2591223

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-3-(2,4-dichloroanilino)-2-(1,3-dioxoisoindol-2-yl)-3-oxopropyl]phenyl] acetate?
The IUPAC name of [4-[(2R)-3-(2,4-dichloroanilino)-2-(1,3-dioxoisoindol-2-yl)-3-oxopropyl]phenyl] acetate (CID 2536311) is [4-[(2R)-3-(2,4-dichloroanilino)-2-(1,3-dioxoisoindol-2-yl)-3-oxopropyl]phenyl] acetate.
What is the SMILES notation for [4-[(2R)-3-(2,4-dichloroanilino)-2-(1,3-dioxoisoindol-2-yl)-3-oxopropyl]phenyl] acetate?
The canonical SMILES for [4-[(2R)-3-(2,4-dichloroanilino)-2-(1,3-dioxoisoindol-2-yl)-3-oxopropyl]phenyl] acetate is CC(=O)Oc1ccc(C[C@H](C(=O)Nc2ccc(Cl)cc2Cl)N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of [4-[(2R)-3-(2,4-dichloroanilino)-2-(1,3-dioxoisoindol-2-yl)-3-oxopropyl]phenyl] acetate?
The InChIKey is PCUHNIMCUBHVDB-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H18Cl2N2O5/c1-14(30)34-17-9-6-15(7-10-17)12-22(23(31)28-21-11-8-16(26)13-20(21)27)29-24(32)18-4-2-3-5-19(18)25(29)33/h2-11,13,22H,12H2,1H3,(H,28,31)/t22-/m1/s1.
What are the key properties of [4-[(2R)-3-(2,4-dichloroanilino)-2-(1,3-dioxoisoindol-2-yl)-3-oxopropyl]phenyl] acetate?
[4-[(2R)-3-(2,4-dichloroanilino)-2-(1,3-dioxoisoindol-2-yl)-3-oxopropyl]phenyl] acetate has a molecular weight of 497.33 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-3-(2,4-dichloroanilino)-2-(1,3-dioxoisoindol-2-yl)-3-oxopropyl]phenyl] acetate is sourced from PubChem (CID 2536311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).