methyl 4-[3-[(4-chloro-3-nitrobenzoyl)-[(4-methylphenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate

C27H22ClN3O7 — CID 23888391

IUPACmethyl 4-[3-[(4-chloro-3-nitrobenzoyl)-[(4-methylphenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)CC(N(Cc3ccc(C)cc3)C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)C2=O)cc1
InChIInChI=1S/C27H22ClN3O7/c1-16-3-5-17(6-4-16)15-29(25(33)19-9-12-21(28)22(13-19)31(36)37)23-14-24(32)30(26(23)34)20-10-7-18(8-11-20)27(35)38-2/h3-13,23H,14-15H2,1-2H3
InChIKeyWHELRRLCNJPBCF-UHFFFAOYSA-N
MW535.94 g/mol
LogP4.32
Rot. Bonds7

About methyl 4-[3-[(4-chloro-3-nitrobenzoyl)-[(4-methylphenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate

methyl 4-[3-[(4-chloro-3-nitrobenzoyl)-[(4-methylphenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 23888391) has the molecular formula C27H22ClN3O7 and a molecular weight of 535.94 g/mol. Its IUPAC name is methyl 4-[3-[(4-chloro-3-nitrobenzoyl)-[(4-methylphenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[(4-chloro-3-nitrobenzoyl)-[(4-methylphenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID23888391
Molecular FormulaC27H22ClN3O7
Molecular Weight535.94 g/mol
Exact Mass535.11
IUPAC Namemethyl 4-[3-[(4-chloro-3-nitrobenzoyl)-[(4-methylphenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)CC(N(Cc3ccc(C)cc3)C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)C2=O)cc1
InChIInChI=1S/C27H22ClN3O7/c1-16-3-5-17(6-4-16)15-29(25(33)19-9-12-21(28)22(13-19)31(36)37)23-14-24(32)30(26(23)34)20-10-7-18(8-11-20)27(35)38-2/h3-13,23H,14-15H2,1-2H3
InChIKeyWHELRRLCNJPBCF-UHFFFAOYSA-N
XLogP4.32
TPSA127.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.94
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[3-[(4-chloro-3-nitrobenzoyl)-[2-(3-chlorophenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23774325
methyl 4-[3-[(4-fluorophenyl)methyl-(4-nitrobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23916563
ethyl 4-[3-[(4-chloro-3-nitrobenzoyl)-(oxolan-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23832196
4-chloro-N-[(2-chlorophenyl)methyl]-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-3-nitrobenzamide
CID 23888386
ethyl 4-[3-[(4-chloro-3-nitrobenzoyl)-(2-methylbutan-2-yl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23860639
4-chloro-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)-3-nitrobenzamide
CID 23972404
N-butan-2-yl-4-chloro-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitrobenzamide
CID 23803417
4-chloro-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 23972401
N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methyl-N-[(4-methylphenyl)methyl]benzamide
CID 23916633
4-chloro-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide
CID 23860640
4-chloro-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]-N-(furan-2-ylmethyl)-3-nitrobenzamide
CID 25043373
4-chloro-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 23803415

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(4-chloro-3-nitrobenzoyl)-[(4-methylphenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[3-[(4-chloro-3-nitrobenzoyl)-[(4-methylphenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 23888391) is methyl 4-[3-[(4-chloro-3-nitrobenzoyl)-[(4-methylphenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[(4-chloro-3-nitrobenzoyl)-[(4-methylphenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-[(4-chloro-3-nitrobenzoyl)-[(4-methylphenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate is COC(=O)c1ccc(N2C(=O)CC(N(Cc3ccc(C)cc3)C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)C2=O)cc1.
What is the InChIKey of methyl 4-[3-[(4-chloro-3-nitrobenzoyl)-[(4-methylphenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is WHELRRLCNJPBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN3O7/c1-16-3-5-17(6-4-16)15-29(25(33)19-9-12-21(28)22(13-19)31(36)37)23-14-24(32)30(26(23)34)20-10-7-18(8-11-20)27(35)38-2/h3-13,23H,14-15H2,1-2H3.
What are the key properties of methyl 4-[3-[(4-chloro-3-nitrobenzoyl)-[(4-methylphenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
methyl 4-[3-[(4-chloro-3-nitrobenzoyl)-[(4-methylphenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 535.94 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(4-chloro-3-nitrobenzoyl)-[(4-methylphenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 23888391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).