[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-propan-2-ylisoindole-5-carboxylate

C22H21ClN2O6 — CID 5095583

IUPAC[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-propan-2-ylisoindole-5-carboxylate
SMILESCOc1ccc(Cl)cc1NC(=O)C(C)OC(=O)c1ccc2c(c1)C(=O)N(C(C)C)C2=O
InChIInChI=1S/C22H21ClN2O6/c1-11(2)25-20(27)15-7-5-13(9-16(15)21(25)28)22(29)31-12(3)19(26)24-17-10-14(23)6-8-18(17)30-4/h5-12H,1-4H3,(H,24,26)
InChIKeyDSGQMNJXDPLSQD-UHFFFAOYSA-N
MW444.87 g/mol
LogP3.54
Rot. Bonds6

About [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-propan-2-ylisoindole-5-carboxylate

[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-propan-2-ylisoindole-5-carboxylate (PubChem CID 5095583) has the molecular formula C22H21ClN2O6 and a molecular weight of 444.87 g/mol. Its IUPAC name is [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-propan-2-ylisoindole-5-carboxylate.

Molecular Properties

Compound Name[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-propan-2-ylisoindole-5-carboxylate
PubChem CID5095583
Molecular FormulaC22H21ClN2O6
Molecular Weight444.87 g/mol
Exact Mass444.11
IUPAC Name[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-propan-2-ylisoindole-5-carboxylate
SMILESCOc1ccc(Cl)cc1NC(=O)C(C)OC(=O)c1ccc2c(c1)C(=O)N(C(C)C)C2=O
InChIInChI=1S/C22H21ClN2O6/c1-11(2)25-20(27)15-7-5-13(9-16(15)21(25)28)22(29)31-12(3)19(26)24-17-10-14(23)6-8-18(17)30-4/h5-12H,1-4H3,(H,24,26)
InChIKeyDSGQMNJXDPLSQD-UHFFFAOYSA-N
XLogP3.54
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.87
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-propan-2-ylisoindole-5-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

[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 2506364
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 3600010
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597285
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-iodobenzoate
CID 55320034
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] benzoate
CID 17419639
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 8708079
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 2606991
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 2495461
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 16522333
[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylate
CID 4055435
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 55321316
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7952863

Frequently Asked Questions

What is the IUPAC name of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-propan-2-ylisoindole-5-carboxylate?
The IUPAC name of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-propan-2-ylisoindole-5-carboxylate (CID 5095583) is [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-propan-2-ylisoindole-5-carboxylate.
What is the SMILES notation for [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-propan-2-ylisoindole-5-carboxylate?
The canonical SMILES for [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-propan-2-ylisoindole-5-carboxylate is COc1ccc(Cl)cc1NC(=O)C(C)OC(=O)c1ccc2c(c1)C(=O)N(C(C)C)C2=O.
What is the InChIKey of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-propan-2-ylisoindole-5-carboxylate?
The InChIKey is DSGQMNJXDPLSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O6/c1-11(2)25-20(27)15-7-5-13(9-16(15)21(25)28)22(29)31-12(3)19(26)24-17-10-14(23)6-8-18(17)30-4/h5-12H,1-4H3,(H,24,26).
What are the key properties of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-propan-2-ylisoindole-5-carboxylate?
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-propan-2-ylisoindole-5-carboxylate has a molecular weight of 444.87 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-propan-2-ylisoindole-5-carboxylate is sourced from PubChem (CID 5095583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).