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

C27H28ClN3O5 — CID 1408062

IUPACethyl 4-[[4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]benzoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc(CNC3=C(Cl)C(=O)N(C4CCCCC4)C3=O)cc2)cc1
InChIInChI=1S/C27H28ClN3O5/c1-2-36-27(35)19-12-14-20(15-13-19)30-24(32)18-10-8-17(9-11-18)16-29-23-22(28)25(33)31(26(23)34)21-6-4-3-5-7-21/h8-15,21,29H,2-7,16H2,1H3,(H,30,32)
InChIKeyODMVAOFPUBUPAM-UHFFFAOYSA-N
MW509.99 g/mol
LogP4.36
Rot. Bonds8

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

ethyl 4-[[4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]benzoyl]amino]benzoate (PubChem CID 1408062) has the molecular formula C27H28ClN3O5 and a molecular weight of 509.99 g/mol. Its IUPAC name is ethyl 4-[[4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]benzoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]benzoyl]amino]benzoate
PubChem CID1408062
Molecular FormulaC27H28ClN3O5
Molecular Weight509.99 g/mol
Exact Mass509.17
IUPAC Nameethyl 4-[[4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]benzoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc(CNC3=C(Cl)C(=O)N(C4CCCCC4)C3=O)cc2)cc1
InChIInChI=1S/C27H28ClN3O5/c1-2-36-27(35)19-12-14-20(15-13-19)30-24(32)18-10-8-17(9-11-18)16-29-23-22(28)25(33)31(26(23)34)21-6-4-3-5-7-21/h8-15,21,29H,2-7,16H2,1H3,(H,30,32)
InChIKeyODMVAOFPUBUPAM-UHFFFAOYSA-N
XLogP4.36
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.99
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]-N-(4-methylphenyl)benzamide
CID 1408042
N-(4-acetamidophenyl)-4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]benzamide
CID 1408084
4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 1408081
2-[[4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]benzoyl]amino]benzoic acid
CID 1408080
methyl 4-[[4-[[[4-chloro-1-[(4-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]benzoyl]amino]benzoate
CID 1408267
4-[[3-[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]-4-methylbenzoyl]amino]benzoic acid
CID 1407834
ethyl 4-[[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]benzoate
CID 92678317
4-[[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]methyl]-N-phenylbenzamide
CID 1408099
ethyl 4-[(1-cyclopentylbenzotriazole-5-carbonyl)amino]benzoate
CID 53051674
ethyl 4-[(4-acetylbenzoyl)amino]benzoate
CID 4687806
ethyl 4-[[2-[(4R)-3-cyclohexyl-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate
CID 40775283
N-[4-(2-amino-2-oxoethyl)phenyl]-2-cyclohexyl-1,3-dioxoisoindole-5-carboxamide
CID 39280369

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]benzoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]benzoyl]amino]benzoate (CID 1408062) is ethyl 4-[[4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]benzoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]benzoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]benzoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2ccc(CNC3=C(Cl)C(=O)N(C4CCCCC4)C3=O)cc2)cc1.
What is the InChIKey of ethyl 4-[[4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]benzoyl]amino]benzoate?
The InChIKey is ODMVAOFPUBUPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O5/c1-2-36-27(35)19-12-14-20(15-13-19)30-24(32)18-10-8-17(9-11-18)16-29-23-22(28)25(33)31(26(23)34)21-6-4-3-5-7-21/h8-15,21,29H,2-7,16H2,1H3,(H,30,32).
What are the key properties of ethyl 4-[[4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]benzoyl]amino]benzoate?
ethyl 4-[[4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]benzoyl]amino]benzoate has a molecular weight of 509.99 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]benzoyl]amino]benzoate is sourced from PubChem (CID 1408062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).