3-(3-chloro-2-methylanilino)-4-phenyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione

C23H18ClN3O2 — CID 110594381

IUPAC3-(3-chloro-2-methylanilino)-4-phenyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
SMILESCc1c(Cl)cccc1NC1=C(c2ccccc2)C(=O)N(Cc2ccccn2)C1=O
InChIInChI=1S/C23H18ClN3O2/c1-15-18(24)11-7-12-19(15)26-21-20(16-8-3-2-4-9-16)22(28)27(23(21)29)14-17-10-5-6-13-25-17/h2-13,26H,14H2,1H3
InChIKeyKXLZXSXALLBFDI-UHFFFAOYSA-N
MW403.87 g/mol
LogP4.44
Rot. Bonds5

About 3-(3-chloro-2-methylanilino)-4-phenyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione

3-(3-chloro-2-methylanilino)-4-phenyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione (PubChem CID 110594381) has the molecular formula C23H18ClN3O2 and a molecular weight of 403.87 g/mol. Its IUPAC name is 3-(3-chloro-2-methylanilino)-4-phenyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3-chloro-2-methylanilino)-4-phenyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
PubChem CID110594381
Molecular FormulaC23H18ClN3O2
Molecular Weight403.87 g/mol
Exact Mass403.11
IUPAC Name3-(3-chloro-2-methylanilino)-4-phenyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
SMILESCc1c(Cl)cccc1NC1=C(c2ccccc2)C(=O)N(Cc2ccccn2)C1=O
InChIInChI=1S/C23H18ClN3O2/c1-15-18(24)11-7-12-19(15)26-21-20(16-8-3-2-4-9-16)22(28)27(23(21)29)14-17-10-5-6-13-25-17/h2-13,26H,14H2,1H3
InChIKeyKXLZXSXALLBFDI-UHFFFAOYSA-N
XLogP4.44
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-2-methylanilino)-4-(4-chlorophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110599148
3-(3-chloro-2-methylanilino)-1-(2-methoxyethyl)-4-phenylpyrrole-2,5-dione
CID 110594589
3-(3-chloro-2-methylanilino)-1-[(2-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110594725
3-(3-chloro-2-methylanilino)-4-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110586413
3-(5-chloro-2-methylanilino)-4-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110586143
3-(2,3-dimethylanilino)-1-(pyridin-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590701
3-(3-chloro-2-methylanilino)-4-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110599430
3-(3-chloro-2-methylanilino)-1-(3-chloro-4-methylphenyl)-4-phenylpyrrole-2,5-dione
CID 110595876
1-(4-bromophenyl)-3-(3-chloro-2-methylanilino)-4-phenylpyrrole-2,5-dione
CID 110595918
3-(3-chloro-2-methylanilino)-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585297
3-(4-methylphenyl)-4-(3-propoxyanilino)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110600524
3-(3-chloro-2-methylanilino)-4-(4-nitrophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110584974

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methylanilino)-4-phenyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3-chloro-2-methylanilino)-4-phenyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione (CID 110594381) is 3-(3-chloro-2-methylanilino)-4-phenyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3-chloro-2-methylanilino)-4-phenyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3-chloro-2-methylanilino)-4-phenyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione is Cc1c(Cl)cccc1NC1=C(c2ccccc2)C(=O)N(Cc2ccccn2)C1=O.
What is the InChIKey of 3-(3-chloro-2-methylanilino)-4-phenyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione?
The InChIKey is KXLZXSXALLBFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O2/c1-15-18(24)11-7-12-19(15)26-21-20(16-8-3-2-4-9-16)22(28)27(23(21)29)14-17-10-5-6-13-25-17/h2-13,26H,14H2,1H3.
What are the key properties of 3-(3-chloro-2-methylanilino)-4-phenyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione?
3-(3-chloro-2-methylanilino)-4-phenyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione has a molecular weight of 403.87 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-methylanilino)-4-phenyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110594381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).