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

C27H24ClN3O5 — CID 1407894

IUPAC3-[[4-chloro-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(4-ethoxyphenyl)-4-methylbenzamide
SMILESCCOc1ccc(NC(=O)c2ccc(C)c(NC3=C(Cl)C(=O)N(c4ccc(OC)cc4)C3=O)c2)cc1
InChIInChI=1S/C27H24ClN3O5/c1-4-36-21-11-7-18(8-12-21)29-25(32)17-6-5-16(2)22(15-17)30-24-23(28)26(33)31(27(24)34)19-9-13-20(35-3)14-10-19/h5-15,30H,4H2,1-3H3,(H,29,32)
InChIKeyYLSXULOSJYXAFX-UHFFFAOYSA-N
MW505.96 g/mol
LogP5.09
Rot. Bonds8

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

3-[[4-chloro-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(4-ethoxyphenyl)-4-methylbenzamide (PubChem CID 1407894) has the molecular formula C27H24ClN3O5 and a molecular weight of 505.96 g/mol. Its IUPAC name is 3-[[4-chloro-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(4-ethoxyphenyl)-4-methylbenzamide.

Molecular Properties

Compound Name3-[[4-chloro-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(4-ethoxyphenyl)-4-methylbenzamide
PubChem CID1407894
Molecular FormulaC27H24ClN3O5
Molecular Weight505.96 g/mol
Exact Mass505.14
IUPAC Name3-[[4-chloro-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(4-ethoxyphenyl)-4-methylbenzamide
SMILESCCOc1ccc(NC(=O)c2ccc(C)c(NC3=C(Cl)C(=O)N(c4ccc(OC)cc4)C3=O)c2)cc1
InChIInChI=1S/C27H24ClN3O5/c1-4-36-21-11-7-18(8-12-21)29-25(32)17-6-5-16(2)22(15-17)30-24-23(28)26(33)31(27(24)34)19-9-13-20(35-3)14-10-19/h5-15,30H,4H2,1-3H3,(H,29,32)
InChIKeyYLSXULOSJYXAFX-UHFFFAOYSA-N
XLogP5.09
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.96
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-chloro-1-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(4-ethoxyphenyl)-4-methylbenzamide
CID 1407604
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]-N-(3-methoxyphenyl)-4-methylbenzamide
CID 1407534
N-benzyl-3-[[4-chloro-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methylbenzamide
CID 1407921
2-[4-[[4-chloro-1-(4-ethoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-N-(4-methoxyphenyl)acetamide
CID 1408535
ethyl 3-[[3-[[4-chloro-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methylbenzoyl]amino]benzoate
CID 1407533
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
3-(5-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110588182
3-chloro-1-(4-methoxyphenyl)-4-[2-methyl-5-(4-phenylpiperazine-1-carbonyl)anilino]pyrrole-2,5-dione
CID 1407871
3-[[4-chloro-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]-N-cyclopentyl-4-methylbenzamide
CID 1407566
N-(4-ethoxyphenyl)-3-(methanesulfonamido)-4-methylbenzamide
CID 41465561

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(4-ethoxyphenyl)-4-methylbenzamide?
The IUPAC name of 3-[[4-chloro-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(4-ethoxyphenyl)-4-methylbenzamide (CID 1407894) is 3-[[4-chloro-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(4-ethoxyphenyl)-4-methylbenzamide.
What is the SMILES notation for 3-[[4-chloro-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(4-ethoxyphenyl)-4-methylbenzamide?
The canonical SMILES for 3-[[4-chloro-1-(4-methoxyphenyl)-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(OC)cc4)C3=O)c2)cc1.
What is the InChIKey of 3-[[4-chloro-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(4-ethoxyphenyl)-4-methylbenzamide?
The InChIKey is YLSXULOSJYXAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O5/c1-4-36-21-11-7-18(8-12-21)29-25(32)17-6-5-16(2)22(15-17)30-24-23(28)26(33)31(27(24)34)19-9-13-20(35-3)14-10-19/h5-15,30H,4H2,1-3H3,(H,29,32).
What are the key properties of 3-[[4-chloro-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(4-ethoxyphenyl)-4-methylbenzamide?
3-[[4-chloro-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(4-ethoxyphenyl)-4-methylbenzamide has a molecular weight of 505.96 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(4-ethoxyphenyl)-4-methylbenzamide is sourced from PubChem (CID 1407894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).