3-(4-chlorophenyl)-4-(3-methoxyanilino)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione

C23H18ClN3O3 — CID 110599163

IUPAC3-(4-chlorophenyl)-4-(3-methoxyanilino)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
SMILESCOc1cccc(NC2=C(c3ccc(Cl)cc3)C(=O)N(Cc3cccnc3)C2=O)c1
InChIInChI=1S/C23H18ClN3O3/c1-30-19-6-2-5-18(12-19)26-21-20(16-7-9-17(24)10-8-16)22(28)27(23(21)29)14-15-4-3-11-25-13-15/h2-13,26H,14H2,1H3
InChIKeyPCWXTGPEJBJJAD-UHFFFAOYSA-N
MW419.87 g/mol
LogP4.14
Rot. Bonds6

About 3-(4-chlorophenyl)-4-(3-methoxyanilino)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione

3-(4-chlorophenyl)-4-(3-methoxyanilino)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione (PubChem CID 110599163) has the molecular formula C23H18ClN3O3 and a molecular weight of 419.87 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(3-methoxyanilino)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(3-methoxyanilino)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
PubChem CID110599163
Molecular FormulaC23H18ClN3O3
Molecular Weight419.87 g/mol
Exact Mass419.10
IUPAC Name3-(4-chlorophenyl)-4-(3-methoxyanilino)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
SMILESCOc1cccc(NC2=C(c3ccc(Cl)cc3)C(=O)N(Cc3cccnc3)C2=O)c1
InChIInChI=1S/C23H18ClN3O3/c1-30-19-6-2-5-18(12-19)26-21-20(16-7-9-17(24)10-8-16)22(28)27(23(21)29)14-15-4-3-11-25-13-15/h2-13,26H,14H2,1H3
InChIKeyPCWXTGPEJBJJAD-UHFFFAOYSA-N
XLogP4.14
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyanilino)-4-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110592736
3-(3-methoxyanilino)-4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110592596
3-(4-ethoxyphenyl)-4-(3-methoxyanilino)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110587704
1-benzyl-3-(4-chlorophenyl)-4-(3-ethoxyanilino)pyrrole-2,5-dione
CID 110599210
3-phenyl-4-(3-propoxyanilino)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110594393
3-(4-chlorophenyl)-4-(2,3-dimethylanilino)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110599182
1-[(4-fluorophenyl)methyl]-3-(3-methoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110594690
1-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110586021
1-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110594942
1-[(2-chlorophenyl)methyl]-3-(3-methoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110594265
3-(3-methoxyanilino)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590735
3-phenyl-1-(pyridin-3-ylmethyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110594411

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-(3-methoxyanilino)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)-4-(3-methoxyanilino)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione (CID 110599163) is 3-(4-chlorophenyl)-4-(3-methoxyanilino)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(3-methoxyanilino)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)-4-(3-methoxyanilino)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione is COc1cccc(NC2=C(c3ccc(Cl)cc3)C(=O)N(Cc3cccnc3)C2=O)c1.
What is the InChIKey of 3-(4-chlorophenyl)-4-(3-methoxyanilino)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
The InChIKey is PCWXTGPEJBJJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O3/c1-30-19-6-2-5-18(12-19)26-21-20(16-7-9-17(24)10-8-16)22(28)27(23(21)29)14-15-4-3-11-25-13-15/h2-13,26H,14H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-4-(3-methoxyanilino)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
3-(4-chlorophenyl)-4-(3-methoxyanilino)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione has a molecular weight of 419.87 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-(3-methoxyanilino)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110599163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).