3-(3-chloro-4-methoxyanilino)-1-[(4-chlorophenyl)methyl]-4-phenylpyrrole-2,5-dione

C24H18Cl2N2O3 — CID 110594252

IUPAC3-(3-chloro-4-methoxyanilino)-1-[(4-chlorophenyl)methyl]-4-phenylpyrrole-2,5-dione
SMILESCOc1ccc(NC2=C(c3ccccc3)C(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1Cl
InChIInChI=1S/C24H18Cl2N2O3/c1-31-20-12-11-18(13-19(20)26)27-22-21(16-5-3-2-4-6-16)23(29)28(24(22)30)14-15-7-9-17(25)10-8-15/h2-13,27H,14H2,1H3
InChIKeyHKOGIEAXPBFQMB-UHFFFAOYSA-N
MW453.33 g/mol
LogP5.39
Rot. Bonds6

About 3-(3-chloro-4-methoxyanilino)-1-[(4-chlorophenyl)methyl]-4-phenylpyrrole-2,5-dione

3-(3-chloro-4-methoxyanilino)-1-[(4-chlorophenyl)methyl]-4-phenylpyrrole-2,5-dione (PubChem CID 110594252) has the molecular formula C24H18Cl2N2O3 and a molecular weight of 453.33 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyanilino)-1-[(4-chlorophenyl)methyl]-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyanilino)-1-[(4-chlorophenyl)methyl]-4-phenylpyrrole-2,5-dione
PubChem CID110594252
Molecular FormulaC24H18Cl2N2O3
Molecular Weight453.33 g/mol
Exact Mass452.07
IUPAC Name3-(3-chloro-4-methoxyanilino)-1-[(4-chlorophenyl)methyl]-4-phenylpyrrole-2,5-dione
SMILESCOc1ccc(NC2=C(c3ccccc3)C(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1Cl
InChIInChI=1S/C24H18Cl2N2O3/c1-31-20-12-11-18(13-19(20)26)27-22-21(16-5-3-2-4-6-16)23(29)28(24(22)30)14-15-7-9-17(25)10-8-15/h2-13,27H,14H2,1H3
InChIKeyHKOGIEAXPBFQMB-UHFFFAOYSA-N
XLogP5.39
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.33
LogP ≤ 55.39
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-4-methoxyanilino)-1-[(2-chlorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600444
3-(3-chloro-4-methoxyanilino)-4-(4-chlorophenyl)-1-phenylpyrrole-2,5-dione
CID 110599882
1-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110594942
1-[(4-chlorophenyl)methyl]-3-(4-ethoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110594259
3-(3-chloro-4-methoxyanilino)-4-(4-chlorophenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110600125
1-[(4-fluorophenyl)methyl]-3-(3-methoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110594690
3-chloro-1-[(3,4-dimethoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110583454
1-benzyl-3-(4-ethylanilino)-4-phenylpyrrole-2,5-dione
CID 110594470
1-benzyl-3-(5-chloro-2-methylanilino)-4-(3,4-dimethoxyphenyl)pyrrole-2,5-dione
CID 110596883
3-anilino-4-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110599440
1-benzyl-3-(3,4-dimethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione
CID 110596880
1-benzyl-3-(4-chlorophenyl)-4-(3-ethoxyanilino)pyrrole-2,5-dione
CID 110599210

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxyanilino)-1-[(4-chlorophenyl)methyl]-4-phenylpyrrole-2,5-dione?
The IUPAC name of 3-(3-chloro-4-methoxyanilino)-1-[(4-chlorophenyl)methyl]-4-phenylpyrrole-2,5-dione (CID 110594252) is 3-(3-chloro-4-methoxyanilino)-1-[(4-chlorophenyl)methyl]-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 3-(3-chloro-4-methoxyanilino)-1-[(4-chlorophenyl)methyl]-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 3-(3-chloro-4-methoxyanilino)-1-[(4-chlorophenyl)methyl]-4-phenylpyrrole-2,5-dione is COc1ccc(NC2=C(c3ccccc3)C(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methoxyanilino)-1-[(4-chlorophenyl)methyl]-4-phenylpyrrole-2,5-dione?
The InChIKey is HKOGIEAXPBFQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2N2O3/c1-31-20-12-11-18(13-19(20)26)27-22-21(16-5-3-2-4-6-16)23(29)28(24(22)30)14-15-7-9-17(25)10-8-15/h2-13,27H,14H2,1H3.
What are the key properties of 3-(3-chloro-4-methoxyanilino)-1-[(4-chlorophenyl)methyl]-4-phenylpyrrole-2,5-dione?
3-(3-chloro-4-methoxyanilino)-1-[(4-chlorophenyl)methyl]-4-phenylpyrrole-2,5-dione has a molecular weight of 453.33 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxyanilino)-1-[(4-chlorophenyl)methyl]-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110594252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).