methyl 4-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]-3-methylbenzoate

C19H14Cl2N2O5 — CID 36930835

IUPACmethyl 4-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(NC(=O)CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c(C)c1
InChIInChI=1S/C19H14Cl2N2O5/c1-9-5-10(19(27)28-2)3-4-15(9)22-16(24)8-23-17(25)11-6-13(20)14(21)7-12(11)18(23)26/h3-7H,8H2,1-2H3,(H,22,24)
InChIKeyNYACDMYTSSTIER-UHFFFAOYSA-N
MW421.24 g/mol
LogP3.32
Rot. Bonds4

About methyl 4-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]-3-methylbenzoate

methyl 4-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]-3-methylbenzoate (PubChem CID 36930835) has the molecular formula C19H14Cl2N2O5 and a molecular weight of 421.24 g/mol. Its IUPAC name is methyl 4-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]-3-methylbenzoate
PubChem CID36930835
Molecular FormulaC19H14Cl2N2O5
Molecular Weight421.24 g/mol
Exact Mass420.03
IUPAC Namemethyl 4-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(NC(=O)CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c(C)c1
InChIInChI=1S/C19H14Cl2N2O5/c1-9-5-10(19(27)28-2)3-4-15(9)22-16(24)8-23-17(25)11-6-13(20)14(21)7-12(11)18(23)26/h3-7H,8H2,1-2H3,(H,22,24)
InChIKeyNYACDMYTSSTIER-UHFFFAOYSA-N
XLogP3.32
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.24
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]-3-methylbenzoate 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

N-(4-bromo-2-chlorophenyl)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetamide
CID 51536649
2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-(2-ethylphenyl)acetamide
CID 7404543
methyl 4-(3-aminopropanoylamino)-3-methylbenzoate
CID 43712706
methyl 4-(3-bromopropanoylamino)-3-methylbenzoate
CID 13400011
methyl 4-[[2-(3-aminopyrazol-1-yl)acetyl]amino]-3-methylbenzoate
CID 62112057
N-(4-bromo-2,6-dimethylphenyl)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetamide
CID 112835557
2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-(3,5-dimethoxyphenyl)acetamide
CID 2708454
N-(4-bromo-2-fluorophenyl)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetamide
CID 16552792
N-(5-cyano-2-methoxyphenyl)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetamide
CID 49183275
N-(2-chloro-4-methoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 110777932
N-(4-chloro-2-methylphenyl)-2-(4-fluoro-1,3-dioxoisoindol-2-yl)acetamide
CID 113201722
methyl 3-[[2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]-4-methylbenzoate
CID 7920523

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]-3-methylbenzoate?
The IUPAC name of methyl 4-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]-3-methylbenzoate (CID 36930835) is methyl 4-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]-3-methylbenzoate?
The canonical SMILES for methyl 4-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]-3-methylbenzoate is COC(=O)c1ccc(NC(=O)CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c(C)c1.
What is the InChIKey of methyl 4-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]-3-methylbenzoate?
The InChIKey is NYACDMYTSSTIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N2O5/c1-9-5-10(19(27)28-2)3-4-15(9)22-16(24)8-23-17(25)11-6-13(20)14(21)7-12(11)18(23)26/h3-7H,8H2,1-2H3,(H,22,24).
What are the key properties of methyl 4-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]-3-methylbenzoate?
methyl 4-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]-3-methylbenzoate has a molecular weight of 421.24 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]-3-methylbenzoate is sourced from PubChem (CID 36930835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).