methyl 4-[[3-chloro-4-(3-chloro-4-methoxyanilino)-2,5-dioxopyrrol-1-yl]methyl]benzoate

C20H16Cl2N2O5 — CID 1179343

IUPACmethyl 4-[[3-chloro-4-(3-chloro-4-methoxyanilino)-2,5-dioxopyrrol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)C(Cl)=C(Nc3ccc(OC)c(Cl)c3)C2=O)cc1
InChIInChI=1S/C20H16Cl2N2O5/c1-28-15-8-7-13(9-14(15)21)23-17-16(22)18(25)24(19(17)26)10-11-3-5-12(6-4-11)20(27)29-2/h3-9,23H,10H2,1-2H3
InChIKeyLPCKQFWXVFWOJI-UHFFFAOYSA-N
MW435.26 g/mol
LogP3.57
Rot. Bonds6

About methyl 4-[[3-chloro-4-(3-chloro-4-methoxyanilino)-2,5-dioxopyrrol-1-yl]methyl]benzoate

methyl 4-[[3-chloro-4-(3-chloro-4-methoxyanilino)-2,5-dioxopyrrol-1-yl]methyl]benzoate (PubChem CID 1179343) has the molecular formula C20H16Cl2N2O5 and a molecular weight of 435.26 g/mol. Its IUPAC name is methyl 4-[[3-chloro-4-(3-chloro-4-methoxyanilino)-2,5-dioxopyrrol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-chloro-4-(3-chloro-4-methoxyanilino)-2,5-dioxopyrrol-1-yl]methyl]benzoate
PubChem CID1179343
Molecular FormulaC20H16Cl2N2O5
Molecular Weight435.26 g/mol
Exact Mass434.04
IUPAC Namemethyl 4-[[3-chloro-4-(3-chloro-4-methoxyanilino)-2,5-dioxopyrrol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)C(Cl)=C(Nc3ccc(OC)c(Cl)c3)C2=O)cc1
InChIInChI=1S/C20H16Cl2N2O5/c1-28-15-8-7-13(9-14(15)21)23-17-16(22)18(25)24(19(17)26)10-11-3-5-12(6-4-11)20(27)29-2/h3-9,23H,10H2,1-2H3
InChIKeyLPCKQFWXVFWOJI-UHFFFAOYSA-N
XLogP3.57
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.26
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[[3-chloro-4-(3-chloro-4-methoxyanilino)-2,5-dioxopyrrol-1-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 4-(3-chloro-4-methoxyanilino)benzoate
CID 175119032
(2,4-dimethylphenyl) 4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]benzoate
CID 1178260
3-(3-chloro-4-methoxyanilino)-1-[(4-chlorophenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110594252
methyl 3-[[3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]benzoyl]amino]benzoate
CID 1194869
methyl 4-[[4-[[[4-chloro-1-[(4-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]benzoyl]amino]benzoate
CID 1408267
methyl 4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]benzoate
CID 111024056
N-(3-chloro-4-methoxyphenyl)-4-ethylbenzamide
CID 2540642
3-chloro-4-(3-chloro-4-methoxyanilino)-1-(2-methoxyphenyl)pyrrole-2,5-dione
CID 1180646
1-benzyl-3-(3-chloro-4-methoxyanilino)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione
CID 1194828
methyl 4-[(3-chloro-4-methoxyphenyl)sulfamoyl]benzoate
CID 26487204
methyl 4-[3-(3-chloro-4-methoxyanilino)propanoylamino]benzoate
CID 109039039
methyl 4-[(4-chloro-3-methoxyanilino)methyl]benzoate
CID 107272146

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-chloro-4-(3-chloro-4-methoxyanilino)-2,5-dioxopyrrol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[3-chloro-4-(3-chloro-4-methoxyanilino)-2,5-dioxopyrrol-1-yl]methyl]benzoate (CID 1179343) is methyl 4-[[3-chloro-4-(3-chloro-4-methoxyanilino)-2,5-dioxopyrrol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-chloro-4-(3-chloro-4-methoxyanilino)-2,5-dioxopyrrol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-chloro-4-(3-chloro-4-methoxyanilino)-2,5-dioxopyrrol-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2C(=O)C(Cl)=C(Nc3ccc(OC)c(Cl)c3)C2=O)cc1.
What is the InChIKey of methyl 4-[[3-chloro-4-(3-chloro-4-methoxyanilino)-2,5-dioxopyrrol-1-yl]methyl]benzoate?
The InChIKey is LPCKQFWXVFWOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O5/c1-28-15-8-7-13(9-14(15)21)23-17-16(22)18(25)24(19(17)26)10-11-3-5-12(6-4-11)20(27)29-2/h3-9,23H,10H2,1-2H3.
What are the key properties of methyl 4-[[3-chloro-4-(3-chloro-4-methoxyanilino)-2,5-dioxopyrrol-1-yl]methyl]benzoate?
methyl 4-[[3-chloro-4-(3-chloro-4-methoxyanilino)-2,5-dioxopyrrol-1-yl]methyl]benzoate has a molecular weight of 435.26 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-chloro-4-(3-chloro-4-methoxyanilino)-2,5-dioxopyrrol-1-yl]methyl]benzoate is sourced from PubChem (CID 1179343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).