N-[4-[4-(3-chloro-4-methoxyanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]phenyl]acetamide

C25H20ClN3O4 — CID 110596723

IUPACN-[4-[4-(3-chloro-4-methoxyanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]phenyl]acetamide
SMILESCOc1ccc(NC2=C(c3ccc(NC(C)=O)cc3)C(=O)N(c3ccccc3)C2=O)cc1Cl
InChIInChI=1S/C25H20ClN3O4/c1-15(30)27-17-10-8-16(9-11-17)22-23(28-18-12-13-21(33-2)20(26)14-18)25(32)29(24(22)31)19-6-4-3-5-7-19/h3-14,28H,1-2H3,(H,27,30)
InChIKeyCBBRPWJPQXHXSG-UHFFFAOYSA-N
MW461.91 g/mol
LogP4.70
Rot. Bonds6

About N-[4-[4-(3-chloro-4-methoxyanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]phenyl]acetamide

N-[4-[4-(3-chloro-4-methoxyanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]phenyl]acetamide (PubChem CID 110596723) has the molecular formula C25H20ClN3O4 and a molecular weight of 461.91 g/mol. Its IUPAC name is N-[4-[4-(3-chloro-4-methoxyanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-(3-chloro-4-methoxyanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]phenyl]acetamide
PubChem CID110596723
Molecular FormulaC25H20ClN3O4
Molecular Weight461.91 g/mol
Exact Mass461.11
IUPAC NameN-[4-[4-(3-chloro-4-methoxyanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]phenyl]acetamide
SMILESCOc1ccc(NC2=C(c3ccc(NC(C)=O)cc3)C(=O)N(c3ccccc3)C2=O)cc1Cl
InChIInChI=1S/C25H20ClN3O4/c1-15(30)27-17-10-8-16(9-11-17)22-23(28-18-12-13-21(33-2)20(26)14-18)25(32)29(24(22)31)19-6-4-3-5-7-19/h3-14,28H,1-2H3,(H,27,30)
InChIKeyCBBRPWJPQXHXSG-UHFFFAOYSA-N
XLogP4.70
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.91
LogP ≤ 54.70
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-(3-chloro-4-methoxyanilino)-4-(4-chlorophenyl)-1-phenylpyrrole-2,5-dione
CID 110599882
N-[4-[4-(3-chloro-4-methoxyanilino)-1-methyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110596437
N-[4-[4-(3,4-dimethylanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]phenyl]acetamide
CID 110596727
3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
CID 110585874
3-(3-chloro-4-methoxyanilino)-4-(4-chlorophenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione
CID 110599644
3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110587120
N-[4-[2,5-dioxo-1-phenyl-4-[3-(trifluoromethyl)anilino]pyrrol-3-yl]phenyl]acetamide
CID 110596724
3-(3-chloro-4-methoxyanilino)-4-(3,4-dimethylphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
CID 110588522
N-[4-[4-(1,3-benzodioxol-5-ylamino)-2,5-dioxo-1-phenylpyrrol-3-yl]phenyl]acetamide
CID 110563457
3-(3-chloro-4-methoxyanilino)-1-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593381
3-(3-chloro-4-methoxyanilino)-4-(4-chlorophenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110600125
3-(3-chloro-4-methoxyanilino)-1-(4-chlorophenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110598315

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-chloro-4-methoxyanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]phenyl]acetamide?
The IUPAC name of N-[4-[4-(3-chloro-4-methoxyanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]phenyl]acetamide (CID 110596723) is N-[4-[4-(3-chloro-4-methoxyanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[4-(3-chloro-4-methoxyanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[4-(3-chloro-4-methoxyanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]phenyl]acetamide is COc1ccc(NC2=C(c3ccc(NC(C)=O)cc3)C(=O)N(c3ccccc3)C2=O)cc1Cl.
What is the InChIKey of N-[4-[4-(3-chloro-4-methoxyanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]phenyl]acetamide?
The InChIKey is CBBRPWJPQXHXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O4/c1-15(30)27-17-10-8-16(9-11-17)22-23(28-18-12-13-21(33-2)20(26)14-18)25(32)29(24(22)31)19-6-4-3-5-7-19/h3-14,28H,1-2H3,(H,27,30).
What are the key properties of N-[4-[4-(3-chloro-4-methoxyanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]phenyl]acetamide?
N-[4-[4-(3-chloro-4-methoxyanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]phenyl]acetamide has a molecular weight of 461.91 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-chloro-4-methoxyanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]phenyl]acetamide is sourced from PubChem (CID 110596723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).