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

C26H22ClN3O4 — CID 1407534

IUPAC3-[[4-chloro-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(3-methoxyphenyl)-4-methylbenzamide
SMILESCOc1cccc(NC(=O)c2ccc(C)c(NC3=C(Cl)C(=O)N(c4ccc(C)cc4)C3=O)c2)c1
InChIInChI=1S/C26H22ClN3O4/c1-15-7-11-19(12-8-15)30-25(32)22(27)23(26(30)33)29-21-13-17(10-9-16(21)2)24(31)28-18-5-4-6-20(14-18)34-3/h4-14,29H,1-3H3,(H,28,31)
InChIKeyAFCOFHBYNVFYGR-UHFFFAOYSA-N
MW475.93 g/mol
LogP5.00
Rot. Bonds6

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

3-[[4-chloro-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(3-methoxyphenyl)-4-methylbenzamide (PubChem CID 1407534) has the molecular formula C26H22ClN3O4 and a molecular weight of 475.93 g/mol. Its IUPAC name is 3-[[4-chloro-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(3-methoxyphenyl)-4-methylbenzamide.

Molecular Properties

Compound Name3-[[4-chloro-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(3-methoxyphenyl)-4-methylbenzamide
PubChem CID1407534
Molecular FormulaC26H22ClN3O4
Molecular Weight475.93 g/mol
Exact Mass475.13
IUPAC Name3-[[4-chloro-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(3-methoxyphenyl)-4-methylbenzamide
SMILESCOc1cccc(NC(=O)c2ccc(C)c(NC3=C(Cl)C(=O)N(c4ccc(C)cc4)C3=O)c2)c1
InChIInChI=1S/C26H22ClN3O4/c1-15-7-11-19(12-8-15)30-25(32)22(27)23(26(30)33)29-21-13-17(10-9-16(21)2)24(31)28-18-5-4-6-20(14-18)34-3/h4-14,29H,1-3H3,(H,28,31)
InChIKeyAFCOFHBYNVFYGR-UHFFFAOYSA-N
XLogP5.00
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.93
LogP ≤ 55.00
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

ethyl 3-[[3-[[4-chloro-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methylbenzoyl]amino]benzoate
CID 1407533
methyl 4-[[3-[[4-chloro-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methylbenzoyl]amino]benzoate
CID 1407911
3-[[4-chloro-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methyl-N-(2-methylphenyl)benzamide
CID 1407541
3-[[4-chloro-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(4-ethoxyphenyl)-4-methylbenzamide
CID 1407894
N-(5-chloro-2-methoxyphenyl)-3-[[4-chloro-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methylbenzamide
CID 1407525
methyl 4-[3-chloro-4-(3-methoxyanilino)-2,5-dioxopyrrol-1-yl]benzoate
CID 1192237
3-[[4-chloro-1-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(4-ethoxyphenyl)-4-methylbenzamide
CID 1407604
N-benzyl-3-[[4-chloro-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methylbenzamide
CID 1407921
3-chloro-4-(3-methoxyanilino)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 1033968
3-[[4-chloro-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]-N-cyclopentyl-4-methylbenzamide
CID 1407566
3-[[4-chloro-1-(3-chloro-4-fluorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(2-methoxy-5-methylphenyl)-4-methylbenzamide
CID 1407796
3-chloro-4-(2,4-dimethoxyanilino)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 1033956

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(3-methoxyphenyl)-4-methylbenzamide?
The IUPAC name of 3-[[4-chloro-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(3-methoxyphenyl)-4-methylbenzamide (CID 1407534) is 3-[[4-chloro-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(3-methoxyphenyl)-4-methylbenzamide.
What is the SMILES notation for 3-[[4-chloro-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(3-methoxyphenyl)-4-methylbenzamide?
The canonical SMILES for 3-[[4-chloro-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(3-methoxyphenyl)-4-methylbenzamide is COc1cccc(NC(=O)c2ccc(C)c(NC3=C(Cl)C(=O)N(c4ccc(C)cc4)C3=O)c2)c1.
What is the InChIKey of 3-[[4-chloro-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(3-methoxyphenyl)-4-methylbenzamide?
The InChIKey is AFCOFHBYNVFYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O4/c1-15-7-11-19(12-8-15)30-25(32)22(27)23(26(30)33)29-21-13-17(10-9-16(21)2)24(31)28-18-5-4-6-20(14-18)34-3/h4-14,29H,1-3H3,(H,28,31).
What are the key properties of 3-[[4-chloro-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(3-methoxyphenyl)-4-methylbenzamide?
3-[[4-chloro-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(3-methoxyphenyl)-4-methylbenzamide has a molecular weight of 475.93 g/mol, XLogP of 5.00, 6 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-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(3-methoxyphenyl)-4-methylbenzamide is sourced from PubChem (CID 1407534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).