3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)pyrrole-2,5-dione

C26H23FN2O4 — CID 110564740

IUPAC3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(N(C)Cc3ccccc3)C(=O)N(c3ccccc3F)C2=O)cc1OC
InChIInChI=1S/C26H23FN2O4/c1-28(16-17-9-5-4-6-10-17)24-23(18-13-14-21(32-2)22(15-18)33-3)25(30)29(26(24)31)20-12-8-7-11-19(20)27/h4-15H,16H2,1-3H3
InChIKeyPDFAKECNUJUKLL-UHFFFAOYSA-N
MW446.48 g/mol
LogP4.26
Rot. Bonds7

About 3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)pyrrole-2,5-dione

3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)pyrrole-2,5-dione (PubChem CID 110564740) has the molecular formula C26H23FN2O4 and a molecular weight of 446.48 g/mol. Its IUPAC name is 3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)pyrrole-2,5-dione
PubChem CID110564740
Molecular FormulaC26H23FN2O4
Molecular Weight446.48 g/mol
Exact Mass446.16
IUPAC Name3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(N(C)Cc3ccccc3)C(=O)N(c3ccccc3F)C2=O)cc1OC
InChIInChI=1S/C26H23FN2O4/c1-28(16-17-9-5-4-6-10-17)24-23(18-13-14-21(32-2)22(15-18)33-3)25(30)29(26(24)31)20-12-8-7-11-19(20)27/h4-15H,16H2,1-3H3
InChIKeyPDFAKECNUJUKLL-UHFFFAOYSA-N
XLogP4.26
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110565080
3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(3,5-dimethylphenyl)pyrrole-2,5-dione
CID 110564681
3-[benzyl(methyl)amino]-1-(3,4-dimethoxyphenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110550452
3-[benzyl(methyl)amino]-1-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574257
3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110564516
3-[benzyl(methyl)amino]-1-(2,5-difluorophenyl)-4-phenylpyrrole-2,5-dione
CID 110562123
3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110564254
3-[benzyl(methyl)amino]-1-(4-chloro-2-methylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545680
3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110563959
3-[benzyl(methyl)amino]-4-(3,4-dimethylphenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione
CID 110549718
3-[benzyl(methyl)amino]-1-[(3,4-dimethoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110560286
3-[benzyl(methyl)amino]-1-(2-ethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573432

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)pyrrole-2,5-dione (CID 110564740) is 3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)pyrrole-2,5-dione is COc1ccc(C2=C(N(C)Cc3ccccc3)C(=O)N(c3ccccc3F)C2=O)cc1OC.
What is the InChIKey of 3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)pyrrole-2,5-dione?
The InChIKey is PDFAKECNUJUKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O4/c1-28(16-17-9-5-4-6-10-17)24-23(18-13-14-21(32-2)22(15-18)33-3)25(30)29(26(24)31)20-12-8-7-11-19(20)27/h4-15H,16H2,1-3H3.
What are the key properties of 3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)pyrrole-2,5-dione?
3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)pyrrole-2,5-dione has a molecular weight of 446.48 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110564740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).