3-(1,3-benzodioxol-5-ylamino)-1-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione

C25H19FN2O5 — CID 110566210

IUPAC3-(1,3-benzodioxol-5-ylamino)-1-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccccc1C1=C(Nc2ccc3c(c2)OCO3)C(=O)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C25H19FN2O5/c1-31-19-5-3-2-4-18(19)22-23(27-17-10-11-20-21(12-17)33-14-32-20)25(30)28(24(22)29)13-15-6-8-16(26)9-7-15/h2-12,27H,13-14H2,1H3
InChIKeyDGNXAFSKXRBQCZ-UHFFFAOYSA-N
MW446.43 g/mol
LogP3.96
Rot. Bonds6

About 3-(1,3-benzodioxol-5-ylamino)-1-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione

3-(1,3-benzodioxol-5-ylamino)-1-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 110566210) has the molecular formula C25H19FN2O5 and a molecular weight of 446.43 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylamino)-1-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylamino)-1-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
PubChem CID110566210
Molecular FormulaC25H19FN2O5
Molecular Weight446.43 g/mol
Exact Mass446.13
IUPAC Name3-(1,3-benzodioxol-5-ylamino)-1-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccccc1C1=C(Nc2ccc3c(c2)OCO3)C(=O)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C25H19FN2O5/c1-31-19-5-3-2-4-18(19)22-23(27-17-10-11-20-21(12-17)33-14-32-20)25(30)28(24(22)29)13-15-6-8-16(26)9-7-15/h2-12,27H,13-14H2,1H3
InChIKeyDGNXAFSKXRBQCZ-UHFFFAOYSA-N
XLogP3.96
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(1,3-benzodioxol-5-ylamino)-1-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)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

3-(3-fluoroanilino)-1-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110597775
3-(1,3-benzodioxol-5-ylamino)-4-(2-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110566021
3-(1,3-benzodioxol-5-ylamino)-1-(2-chlorophenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110567862
1-[(2-chlorophenyl)methyl]-3-(3-fluoroanilino)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110597412
3-(1,3-benzodioxol-5-ylamino)-1-(3,5-dimethylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566661
3-(1,3-benzodioxol-5-ylamino)-4-(4-fluorophenyl)-1-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110545610
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110594328
3-(1,3-benzodioxol-5-ylamino)-1-[(2-fluorophenyl)methyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110556705
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluoroanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590631
1-(1,3-benzodioxol-5-ylmethyl)-3-(3,5-dimethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586086
3-(4-ethylanilino)-4-(2-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110597544
3-(4-fluoroanilino)-4-(2-methoxyphenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110597837

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-1-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-1-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione (CID 110566210) is 3-(1,3-benzodioxol-5-ylamino)-1-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylamino)-1-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylamino)-1-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione is COc1ccccc1C1=C(Nc2ccc3c(c2)OCO3)C(=O)N(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylamino)-1-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is DGNXAFSKXRBQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN2O5/c1-31-19-5-3-2-4-18(19)22-23(27-17-10-11-20-21(12-17)33-14-32-20)25(30)28(24(22)29)13-15-6-8-16(26)9-7-15/h2-12,27H,13-14H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-ylamino)-1-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione?
3-(1,3-benzodioxol-5-ylamino)-1-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione has a molecular weight of 446.43 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylamino)-1-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110566210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).