2-[[2-[4-[[4-chloro-1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]amino]benzoic acid

C26H19Cl2N3O5 — CID 1408502

IUPAC2-[[2-[4-[[4-chloro-1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]amino]benzoic acid
SMILESCc1ccc(N2C(=O)C(Cl)=C(Nc3ccc(CC(=O)Nc4ccccc4C(=O)O)cc3)C2=O)cc1Cl
InChIInChI=1S/C26H19Cl2N3O5/c1-14-6-11-17(13-19(14)27)31-24(33)22(28)23(25(31)34)29-16-9-7-15(8-10-16)12-21(32)30-20-5-3-2-4-18(20)26(35)36/h2-11,13,29H,12H2,1H3,(H,30,32)(H,35,36)
InChIKeyNHCQQAQUYJXQSD-UHFFFAOYSA-N
MW524.36 g/mol
LogP4.96
Rot. Bonds7

About 2-[[2-[4-[[4-chloro-1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]amino]benzoic acid

2-[[2-[4-[[4-chloro-1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]amino]benzoic acid (PubChem CID 1408502) has the molecular formula C26H19Cl2N3O5 and a molecular weight of 524.36 g/mol. Its IUPAC name is 2-[[2-[4-[[4-chloro-1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[4-[[4-chloro-1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]amino]benzoic acid
PubChem CID1408502
Molecular FormulaC26H19Cl2N3O5
Molecular Weight524.36 g/mol
Exact Mass523.07
IUPAC Name2-[[2-[4-[[4-chloro-1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]amino]benzoic acid
SMILESCc1ccc(N2C(=O)C(Cl)=C(Nc3ccc(CC(=O)Nc4ccccc4C(=O)O)cc3)C2=O)cc1Cl
InChIInChI=1S/C26H19Cl2N3O5/c1-14-6-11-17(13-19(14)27)31-24(33)22(28)23(25(31)34)29-16-9-7-15(8-10-16)12-21(32)30-20-5-3-2-4-18(20)26(35)36/h2-11,13,29H,12H2,1H3,(H,30,32)(H,35,36)
InChIKeyNHCQQAQUYJXQSD-UHFFFAOYSA-N
XLogP4.96
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.36
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[2-[4-[[4-chloro-1-(3-methoxycarbonylphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]amino]benzoate
CID 1408425
3-chloro-1-(3-chloro-4-methylphenyl)-4-(2,3-dimethylanilino)pyrrole-2,5-dione
CID 1181998
2-[4-[2-(3-chloro-4-methylphenyl)ethyl]anilino]benzoic acid
CID 22269838
2-[[2-(4-acetamidophenyl)acetyl]amino]benzoic acid
CID 108804791
3-chloro-4-(3-chloro-4-methylanilino)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 1033955
2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 1408356
2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 1408341
2-[[3-[[2-(4-chlorophenyl)acetyl]amino]-4-methylbenzoyl]amino]benzoic acid
CID 17361899
N-(4-acetamidophenyl)-2-[4-[[4-chloro-1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetamide
CID 1408467
2-[4-[[4-chloro-1-(4-ethoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-N-(4-methoxyphenyl)acetamide
CID 1408535
2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]-N-(4-methoxyphenyl)acetamide
CID 1408344
2-chloro-N-(3-chloro-4-methylphenyl)-5-(1,3-dioxoisoindol-2-yl)benzamide
CID 1335673

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[[4-chloro-1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-[4-[[4-chloro-1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]amino]benzoic acid (CID 1408502) is 2-[[2-[4-[[4-chloro-1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[4-[[4-chloro-1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-[4-[[4-chloro-1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]amino]benzoic acid is Cc1ccc(N2C(=O)C(Cl)=C(Nc3ccc(CC(=O)Nc4ccccc4C(=O)O)cc3)C2=O)cc1Cl.
What is the InChIKey of 2-[[2-[4-[[4-chloro-1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]amino]benzoic acid?
The InChIKey is NHCQQAQUYJXQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl2N3O5/c1-14-6-11-17(13-19(14)27)31-24(33)22(28)23(25(31)34)29-16-9-7-15(8-10-16)12-21(32)30-20-5-3-2-4-18(20)26(35)36/h2-11,13,29H,12H2,1H3,(H,30,32)(H,35,36).
What are the key properties of 2-[[2-[4-[[4-chloro-1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]amino]benzoic acid?
2-[[2-[4-[[4-chloro-1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]amino]benzoic acid has a molecular weight of 524.36 g/mol, XLogP of 4.96, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[[4-chloro-1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 1408502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).