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

C26H20ClN3O5 — CID 1194869

IUPACmethyl 3-[[3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]benzoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cccc(NC3=C(Cl)C(=O)N(Cc4ccccc4)C3=O)c2)c1
InChIInChI=1S/C26H20ClN3O5/c1-35-26(34)18-10-6-12-20(14-18)29-23(31)17-9-5-11-19(13-17)28-22-21(27)24(32)30(25(22)33)15-16-7-3-2-4-8-16/h2-14,28H,15H2,1H3,(H,29,31)
InChIKeyNDLOFVBNOPRUKK-UHFFFAOYSA-N
MW489.92 g/mol
LogP4.16
Rot. Bonds7

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

methyl 3-[[3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]benzoyl]amino]benzoate (PubChem CID 1194869) has the molecular formula C26H20ClN3O5 and a molecular weight of 489.92 g/mol. Its IUPAC name is methyl 3-[[3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]benzoyl]amino]benzoate
PubChem CID1194869
Molecular FormulaC26H20ClN3O5
Molecular Weight489.92 g/mol
Exact Mass489.11
IUPAC Namemethyl 3-[[3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]benzoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cccc(NC3=C(Cl)C(=O)N(Cc4ccccc4)C3=O)c2)c1
InChIInChI=1S/C26H20ClN3O5/c1-35-26(34)18-10-6-12-20(14-18)29-23(31)17-9-5-11-19(13-17)28-22-21(27)24(32)30(25(22)33)15-16-7-3-2-4-8-16/h2-14,28H,15H2,1H3,(H,29,31)
InChIKeyNDLOFVBNOPRUKK-UHFFFAOYSA-N
XLogP4.16
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.92
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(4-fluorophenyl)benzamide
CID 1194865
3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(4-sulfamoylphenyl)benzamide
CID 1194898
4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(3-chlorophenyl)benzamide
CID 1194953
3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 1407639
methyl 3-[[3-(chloromethyl)benzoyl]amino]benzoate
CID 43346811
4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(4-iodophenyl)benzamide
CID 1194956
methyl 3-[(1-benzyl-2-oxoquinoline-6-carbonyl)amino]benzoate
CID 50840884
3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(3-chloro-4-fluorophenyl)-4-methylbenzamide
CID 1407640
4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(2,4,6-trimethylphenyl)benzamide
CID 1178256
4-[[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]methyl]-N-phenylbenzamide
CID 1408099
methyl 4-[[3-chloro-4-(3-chloro-4-methoxyanilino)-2,5-dioxopyrrol-1-yl]methyl]benzoate
CID 1179343
4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(2-ethylphenyl)benzamide
CID 1194962

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]benzoyl]amino]benzoate?
The IUPAC name of methyl 3-[[3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]benzoyl]amino]benzoate (CID 1194869) is methyl 3-[[3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]benzoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]benzoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]benzoyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2cccc(NC3=C(Cl)C(=O)N(Cc4ccccc4)C3=O)c2)c1.
What is the InChIKey of methyl 3-[[3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]benzoyl]amino]benzoate?
The InChIKey is NDLOFVBNOPRUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3O5/c1-35-26(34)18-10-6-12-20(14-18)29-23(31)17-9-5-11-19(13-17)28-22-21(27)24(32)30(25(22)33)15-16-7-3-2-4-8-16/h2-14,28H,15H2,1H3,(H,29,31).
What are the key properties of methyl 3-[[3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]benzoyl]amino]benzoate?
methyl 3-[[3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]benzoyl]amino]benzoate has a molecular weight of 489.92 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]benzoyl]amino]benzoate is sourced from PubChem (CID 1194869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).