1-(1,3-benzodioxol-5-ylmethyl)-3-(5-chloro-2-methylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione

C25H18ClFN2O4 — CID 110586090

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-(5-chloro-2-methylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCc1ccc(Cl)cc1NC1=C(c2ccc(F)cc2)C(=O)N(Cc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C25H18ClFN2O4/c1-14-2-6-17(26)11-19(14)28-23-22(16-4-7-18(27)8-5-16)24(30)29(25(23)31)12-15-3-9-20-21(10-15)33-13-32-20/h2-11,28H,12-13H2,1H3
InChIKeyLOHUCJIVKAKWMN-UHFFFAOYSA-N
MW464.88 g/mol
LogP4.91
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(5-chloro-2-methylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione

1-(1,3-benzodioxol-5-ylmethyl)-3-(5-chloro-2-methylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione (PubChem CID 110586090) has the molecular formula C25H18ClFN2O4 and a molecular weight of 464.88 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(5-chloro-2-methylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-(5-chloro-2-methylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
PubChem CID110586090
Molecular FormulaC25H18ClFN2O4
Molecular Weight464.88 g/mol
Exact Mass464.09
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-(5-chloro-2-methylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCc1ccc(Cl)cc1NC1=C(c2ccc(F)cc2)C(=O)N(Cc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C25H18ClFN2O4/c1-14-2-6-17(26)11-19(14)28-23-22(16-4-7-18(27)8-5-16)24(30)29(25(23)31)12-15-3-9-20-21(10-15)33-13-32-20/h2-11,28H,12-13H2,1H3
InChIKeyLOHUCJIVKAKWMN-UHFFFAOYSA-N
XLogP4.91
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.88
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(1,3-benzodioxol-5-ylmethyl)-3-(5-chloro-2-methylanilino)-4-(4-fluorophenyl)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

1-(1,3-benzodioxol-5-ylmethyl)-3-(3,5-dimethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586086
3-(5-chloro-2-methylanilino)-1-[2-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110585934
3-(5-chloro-2-methylanilino)-1-[(4-methylphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110594305
1-benzyl-3-(5-chloro-2-methylanilino)-4-(4-chlorophenyl)pyrrole-2,5-dione
CID 110599221
3-(5-chloro-2-methylanilino)-4-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110586143
3-(2,5-dimethylanilino)-1-[(4-fluorophenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110594709
3-(5-chloro-2-methylanilino)-4-(4-fluorophenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110586368
3-(5-chloro-2-methylanilino)-1-[(2-chlorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600445
3-(3-chloro-2-methylanilino)-4-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110599430
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110543391
3-(3-chloro-2-methylanilino)-4-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110586413
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluoroanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590631

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(5-chloro-2-methylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(5-chloro-2-methylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione (CID 110586090) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(5-chloro-2-methylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(5-chloro-2-methylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(5-chloro-2-methylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione is Cc1ccc(Cl)cc1NC1=C(c2ccc(F)cc2)C(=O)N(Cc2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(5-chloro-2-methylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The InChIKey is LOHUCJIVKAKWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClFN2O4/c1-14-2-6-17(26)11-19(14)28-23-22(16-4-7-18(27)8-5-16)24(30)29(25(23)31)12-15-3-9-20-21(10-15)33-13-32-20/h2-11,28H,12-13H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(5-chloro-2-methylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione?
1-(1,3-benzodioxol-5-ylmethyl)-3-(5-chloro-2-methylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione has a molecular weight of 464.88 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-(5-chloro-2-methylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110586090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).