3-[[4-chloro-1-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(4-ethoxyphenyl)-4-methylbenzamide

C26H21Cl2N3O4 — CID 1407604

IUPAC3-[[4-chloro-1-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(4-ethoxyphenyl)-4-methylbenzamide
SMILESCCOc1ccc(NC(=O)c2ccc(C)c(NC3=C(Cl)C(=O)N(c4ccc(Cl)cc4)C3=O)c2)cc1
InChIInChI=1S/C26H21Cl2N3O4/c1-3-35-20-12-8-18(9-13-20)29-24(32)16-5-4-15(2)21(14-16)30-23-22(28)25(33)31(26(23)34)19-10-6-17(27)7-11-19/h4-14,30H,3H2,1-2H3,(H,29,32)
InChIKeyDBEZXDBVIKAPNB-UHFFFAOYSA-N
MW510.38 g/mol
LogP5.74
Rot. Bonds7

About 3-[[4-chloro-1-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(4-ethoxyphenyl)-4-methylbenzamide

3-[[4-chloro-1-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(4-ethoxyphenyl)-4-methylbenzamide (PubChem CID 1407604) has the molecular formula C26H21Cl2N3O4 and a molecular weight of 510.38 g/mol. Its IUPAC name is 3-[[4-chloro-1-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(4-ethoxyphenyl)-4-methylbenzamide.

Molecular Properties

Compound Name3-[[4-chloro-1-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(4-ethoxyphenyl)-4-methylbenzamide
PubChem CID1407604
Molecular FormulaC26H21Cl2N3O4
Molecular Weight510.38 g/mol
Exact Mass509.09
IUPAC Name3-[[4-chloro-1-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(4-ethoxyphenyl)-4-methylbenzamide
SMILESCCOc1ccc(NC(=O)c2ccc(C)c(NC3=C(Cl)C(=O)N(c4ccc(Cl)cc4)C3=O)c2)cc1
InChIInChI=1S/C26H21Cl2N3O4/c1-3-35-20-12-8-18(9-13-20)29-24(32)16-5-4-15(2)21(14-16)30-23-22(28)25(33)31(26(23)34)19-10-6-17(27)7-11-19/h4-14,30H,3H2,1-2H3,(H,29,32)
InChIKeyDBEZXDBVIKAPNB-UHFFFAOYSA-N
XLogP5.74
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.38
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-chloro-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(4-ethoxyphenyl)-4-methylbenzamide
CID 1407894
methyl 4-[[3-[[4-chloro-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methylbenzoyl]amino]benzoate
CID 1407911
ethyl 3-[[3-[[4-chloro-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methylbenzoyl]amino]benzoate
CID 1407533
3-[[4-chloro-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(3-methoxyphenyl)-4-methylbenzamide
CID 1407534
N-(5-chloro-2-methoxyphenyl)-3-[[4-chloro-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methylbenzamide
CID 1407525
3-[[4-chloro-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methyl-N-(2-methylphenyl)benzamide
CID 1407541
N-benzyl-3-[[4-chloro-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methylbenzamide
CID 1407921
2-(5-chloro-2-methylanilino)-N-(4-ethoxyphenyl)pyrimidine-5-carboxamide
CID 109269044
3-[[4-chloro-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]-N-cyclopentyl-4-methylbenzamide
CID 1407566
2-[4-[[4-chloro-1-(4-ethoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-N-(4-methoxyphenyl)acetamide
CID 1408535
3-chloro-1-(4-chlorophenyl)-4-[2-methyl-5-(morpholine-4-carbonyl)anilino]pyrrole-2,5-dione
CID 1407609
3-(5-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110588182

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-1-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(4-ethoxyphenyl)-4-methylbenzamide?
The IUPAC name of 3-[[4-chloro-1-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(4-ethoxyphenyl)-4-methylbenzamide (CID 1407604) is 3-[[4-chloro-1-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(4-ethoxyphenyl)-4-methylbenzamide.
What is the SMILES notation for 3-[[4-chloro-1-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(4-ethoxyphenyl)-4-methylbenzamide?
The canonical SMILES for 3-[[4-chloro-1-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(4-ethoxyphenyl)-4-methylbenzamide is CCOc1ccc(NC(=O)c2ccc(C)c(NC3=C(Cl)C(=O)N(c4ccc(Cl)cc4)C3=O)c2)cc1.
What is the InChIKey of 3-[[4-chloro-1-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(4-ethoxyphenyl)-4-methylbenzamide?
The InChIKey is DBEZXDBVIKAPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2N3O4/c1-3-35-20-12-8-18(9-13-20)29-24(32)16-5-4-15(2)21(14-16)30-23-22(28)25(33)31(26(23)34)19-10-6-17(27)7-11-19/h4-14,30H,3H2,1-2H3,(H,29,32).
What are the key properties of 3-[[4-chloro-1-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(4-ethoxyphenyl)-4-methylbenzamide?
3-[[4-chloro-1-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(4-ethoxyphenyl)-4-methylbenzamide has a molecular weight of 510.38 g/mol, XLogP of 5.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-1-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(4-ethoxyphenyl)-4-methylbenzamide is sourced from PubChem (CID 1407604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).