3-(3-chloro-2-methylanilino)-1-[(2-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione

C25H21ClN2O3 — CID 110594725

IUPAC3-(3-chloro-2-methylanilino)-1-[(2-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione
SMILESCOc1ccccc1CN1C(=O)C(Nc2cccc(Cl)c2C)=C(c2ccccc2)C1=O
InChIInChI=1S/C25H21ClN2O3/c1-16-19(26)12-8-13-20(16)27-23-22(17-9-4-3-5-10-17)24(29)28(25(23)30)15-18-11-6-7-14-21(18)31-2/h3-14,27H,15H2,1-2H3
InChIKeyMLXTWVBXDCVBEO-UHFFFAOYSA-N
MW432.91 g/mol
LogP5.05
Rot. Bonds6

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

3-(3-chloro-2-methylanilino)-1-[(2-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione (PubChem CID 110594725) has the molecular formula C25H21ClN2O3 and a molecular weight of 432.91 g/mol. Its IUPAC name is 3-(3-chloro-2-methylanilino)-1-[(2-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3-chloro-2-methylanilino)-1-[(2-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione
PubChem CID110594725
Molecular FormulaC25H21ClN2O3
Molecular Weight432.91 g/mol
Exact Mass432.12
IUPAC Name3-(3-chloro-2-methylanilino)-1-[(2-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione
SMILESCOc1ccccc1CN1C(=O)C(Nc2cccc(Cl)c2C)=C(c2ccccc2)C1=O
InChIInChI=1S/C25H21ClN2O3/c1-16-19(26)12-8-13-20(16)27-23-22(17-9-4-3-5-10-17)24(29)28(25(23)30)15-18-11-6-7-14-21(18)31-2/h3-14,27H,15H2,1-2H3
InChIKeyMLXTWVBXDCVBEO-UHFFFAOYSA-N
XLogP5.05
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.91
LogP ≤ 55.05
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-(2,3-dimethylanilino)-1-[(2-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110594736
3-(3-chloro-2-methylanilino)-1-(2-methoxyethyl)-4-phenylpyrrole-2,5-dione
CID 110594589
3-(2,5-dimethoxyanilino)-1-[(2-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110594732
1-[(2-chlorophenyl)methyl]-3-(2,5-dimethoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110594280
3-(3-chloro-2-methylanilino)-4-phenyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110594381
3-(3-chloro-2-methylanilino)-4-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110586413
3-(3-fluoroanilino)-1-[(2-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110594724
1-[(2-chlorophenyl)methyl]-3-(3-methoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110594265
3-(3-chloro-2-methylanilino)-4-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110599430
3-(3-methoxyanilino)-4-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110593009
3-(3-chloro-4-methoxyanilino)-1-[(2-chlorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600444
3-(3-chloro-2-methylanilino)-4-(4-chlorophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110599148

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methylanilino)-1-[(2-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione?
The IUPAC name of 3-(3-chloro-2-methylanilino)-1-[(2-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione (CID 110594725) is 3-(3-chloro-2-methylanilino)-1-[(2-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 3-(3-chloro-2-methylanilino)-1-[(2-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 3-(3-chloro-2-methylanilino)-1-[(2-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione is COc1ccccc1CN1C(=O)C(Nc2cccc(Cl)c2C)=C(c2ccccc2)C1=O.
What is the InChIKey of 3-(3-chloro-2-methylanilino)-1-[(2-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione?
The InChIKey is MLXTWVBXDCVBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O3/c1-16-19(26)12-8-13-20(16)27-23-22(17-9-4-3-5-10-17)24(29)28(25(23)30)15-18-11-6-7-14-21(18)31-2/h3-14,27H,15H2,1-2H3.
What are the key properties of 3-(3-chloro-2-methylanilino)-1-[(2-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione?
3-(3-chloro-2-methylanilino)-1-[(2-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione has a molecular weight of 432.91 g/mol, XLogP of 5.05, 6 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)-1-[(2-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110594725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).