3-chloro-1-(4-methoxyphenyl)-4-[2-methyl-5-(4-phenylpiperazine-1-carbonyl)anilino]pyrrole-2,5-dione

C29H27ClN4O4 — CID 1407871

IUPAC3-chloro-1-(4-methoxyphenyl)-4-[2-methyl-5-(4-phenylpiperazine-1-carbonyl)anilino]pyrrole-2,5-dione
SMILESCOc1ccc(N2C(=O)C(Cl)=C(Nc3cc(C(=O)N4CCN(c5ccccc5)CC4)ccc3C)C2=O)cc1
InChIInChI=1S/C29H27ClN4O4/c1-19-8-9-20(27(35)33-16-14-32(15-17-33)21-6-4-3-5-7-21)18-24(19)31-26-25(30)28(36)34(29(26)37)22-10-12-23(38-2)13-11-22/h3-13,18,31H,14-17H2,1-2H3
InChIKeyJKEKACGDVCETLS-UHFFFAOYSA-N
MW531.01 g/mol
LogP4.40
Rot. Bonds6

About 3-chloro-1-(4-methoxyphenyl)-4-[2-methyl-5-(4-phenylpiperazine-1-carbonyl)anilino]pyrrole-2,5-dione

3-chloro-1-(4-methoxyphenyl)-4-[2-methyl-5-(4-phenylpiperazine-1-carbonyl)anilino]pyrrole-2,5-dione (PubChem CID 1407871) has the molecular formula C29H27ClN4O4 and a molecular weight of 531.01 g/mol. Its IUPAC name is 3-chloro-1-(4-methoxyphenyl)-4-[2-methyl-5-(4-phenylpiperazine-1-carbonyl)anilino]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-1-(4-methoxyphenyl)-4-[2-methyl-5-(4-phenylpiperazine-1-carbonyl)anilino]pyrrole-2,5-dione
PubChem CID1407871
Molecular FormulaC29H27ClN4O4
Molecular Weight531.01 g/mol
Exact Mass530.17
IUPAC Name3-chloro-1-(4-methoxyphenyl)-4-[2-methyl-5-(4-phenylpiperazine-1-carbonyl)anilino]pyrrole-2,5-dione
SMILESCOc1ccc(N2C(=O)C(Cl)=C(Nc3cc(C(=O)N4CCN(c5ccccc5)CC4)ccc3C)C2=O)cc1
InChIInChI=1S/C29H27ClN4O4/c1-19-8-9-20(27(35)33-16-14-32(15-17-33)21-6-4-3-5-7-21)18-24(19)31-26-25(30)28(36)34(29(26)37)22-10-12-23(38-2)13-11-22/h3-13,18,31H,14-17H2,1-2H3
InChIKeyJKEKACGDVCETLS-UHFFFAOYSA-N
XLogP4.40
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.01
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-chloro-1-(4-methoxyphenyl)-4-[2-methyl-5-(4-phenylpiperazine-1-carbonyl)anilino]pyrrole-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-1-(4-chlorophenyl)-4-[2-methyl-5-(morpholine-4-carbonyl)anilino]pyrrole-2,5-dione
CID 1407609
N-benzyl-3-[[4-chloro-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methylbenzamide
CID 1407921
3-[[4-chloro-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(4-ethoxyphenyl)-4-methylbenzamide
CID 1407894
3-[[4-chloro-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(3-methoxyphenyl)-4-methylbenzamide
CID 1407534
3-chloro-1-(4-chlorophenyl)-4-[5-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-methylanilino]pyrrole-2,5-dione
CID 1407606
(3-chloro-4-methylphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 807436
3-[[4-chloro-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methyl-N-(2-methylphenyl)benzamide
CID 1407541
1-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione
CID 9159086
(3,4-dimethylphenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 51143320
3-chloro-4-(3-methoxyanilino)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 1033968
2-chloro-N-(2,3-dimethylphenyl)-5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]benzenesulfonamide
CID 5178494
(4-amino-3-methylphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 18069676

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(4-methoxyphenyl)-4-[2-methyl-5-(4-phenylpiperazine-1-carbonyl)anilino]pyrrole-2,5-dione?
The IUPAC name of 3-chloro-1-(4-methoxyphenyl)-4-[2-methyl-5-(4-phenylpiperazine-1-carbonyl)anilino]pyrrole-2,5-dione (CID 1407871) is 3-chloro-1-(4-methoxyphenyl)-4-[2-methyl-5-(4-phenylpiperazine-1-carbonyl)anilino]pyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-1-(4-methoxyphenyl)-4-[2-methyl-5-(4-phenylpiperazine-1-carbonyl)anilino]pyrrole-2,5-dione?
The canonical SMILES for 3-chloro-1-(4-methoxyphenyl)-4-[2-methyl-5-(4-phenylpiperazine-1-carbonyl)anilino]pyrrole-2,5-dione is COc1ccc(N2C(=O)C(Cl)=C(Nc3cc(C(=O)N4CCN(c5ccccc5)CC4)ccc3C)C2=O)cc1.
What is the InChIKey of 3-chloro-1-(4-methoxyphenyl)-4-[2-methyl-5-(4-phenylpiperazine-1-carbonyl)anilino]pyrrole-2,5-dione?
The InChIKey is JKEKACGDVCETLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN4O4/c1-19-8-9-20(27(35)33-16-14-32(15-17-33)21-6-4-3-5-7-21)18-24(19)31-26-25(30)28(36)34(29(26)37)22-10-12-23(38-2)13-11-22/h3-13,18,31H,14-17H2,1-2H3.
What are the key properties of 3-chloro-1-(4-methoxyphenyl)-4-[2-methyl-5-(4-phenylpiperazine-1-carbonyl)anilino]pyrrole-2,5-dione?
3-chloro-1-(4-methoxyphenyl)-4-[2-methyl-5-(4-phenylpiperazine-1-carbonyl)anilino]pyrrole-2,5-dione has a molecular weight of 531.01 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(4-methoxyphenyl)-4-[2-methyl-5-(4-phenylpiperazine-1-carbonyl)anilino]pyrrole-2,5-dione is sourced from PubChem (CID 1407871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).