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

C25H21FN2O3 — CID 110556703

IUPAC1-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-(N-methylanilino)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(N(C)c3ccccc3)C(=O)N(Cc3ccccc3F)C2=O)cc1
InChIInChI=1S/C25H21FN2O3/c1-27(19-9-4-3-5-10-19)23-22(17-12-14-20(31-2)15-13-17)24(29)28(25(23)30)16-18-8-6-7-11-21(18)26/h3-15H,16H2,1-2H3
InChIKeyRGIITDBTSYPDCH-UHFFFAOYSA-N
MW416.45 g/mol
LogP4.25
Rot. Bonds6

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

1-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-(N-methylanilino)pyrrole-2,5-dione (PubChem CID 110556703) has the molecular formula C25H21FN2O3 and a molecular weight of 416.45 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-(N-methylanilino)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-(N-methylanilino)pyrrole-2,5-dione
PubChem CID110556703
Molecular FormulaC25H21FN2O3
Molecular Weight416.45 g/mol
Exact Mass416.15
IUPAC Name1-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-(N-methylanilino)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(N(C)c3ccccc3)C(=O)N(Cc3ccccc3F)C2=O)cc1
InChIInChI=1S/C25H21FN2O3/c1-27(19-9-4-3-5-10-19)23-22(17-12-14-20(31-2)15-13-17)24(29)28(25(23)30)16-18-8-6-7-11-21(18)26/h3-15H,16H2,1-2H3
InChIKeyRGIITDBTSYPDCH-UHFFFAOYSA-N
XLogP4.25
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]-4-(N-methylanilino)pyrrole-2,5-dione
CID 110544172
3-(4-fluorophenyl)-1-[(2-methoxyphenyl)methyl]-4-(N-methylanilino)pyrrole-2,5-dione
CID 110544142
1-[(2-fluorophenyl)methyl]-3-(2-methoxyphenyl)-4-(N-methylanilino)pyrrole-2,5-dione
CID 110566265
1-[(4-methoxyphenyl)methyl]-3-(N-methylanilino)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 53254380
1-[2-(4-methoxyphenyl)ethyl]-3-(N-methylanilino)-4-phenylpyrrole-2,5-dione
CID 110558864
1-[(4-fluorophenyl)methyl]-3-(N-methylanilino)-4-phenylpyrrole-2,5-dione
CID 110559827
3-[benzyl(methyl)amino]-4-(4-chlorophenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110570002
3-(2,3-dihydroindol-1-yl)-1-[(2-fluorophenyl)methyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110556702
1-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110556685
3-(N-methylanilino)-1-(2-methylpropyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575529
3-(4-fluorophenyl)-1-(furan-2-ylmethyl)-4-(N-methylanilino)pyrrole-2,5-dione
CID 110543477
3-(N-methylanilino)-4-(4-propan-2-yloxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110575054

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-(N-methylanilino)pyrrole-2,5-dione?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-(N-methylanilino)pyrrole-2,5-dione (CID 110556703) is 1-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-(N-methylanilino)pyrrole-2,5-dione.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-(N-methylanilino)pyrrole-2,5-dione?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-(N-methylanilino)pyrrole-2,5-dione is COc1ccc(C2=C(N(C)c3ccccc3)C(=O)N(Cc3ccccc3F)C2=O)cc1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-(N-methylanilino)pyrrole-2,5-dione?
The InChIKey is RGIITDBTSYPDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O3/c1-27(19-9-4-3-5-10-19)23-22(17-12-14-20(31-2)15-13-17)24(29)28(25(23)30)16-18-8-6-7-11-21(18)26/h3-15H,16H2,1-2H3.
What are the key properties of 1-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-(N-methylanilino)pyrrole-2,5-dione?
1-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-(N-methylanilino)pyrrole-2,5-dione has a molecular weight of 416.45 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-(N-methylanilino)pyrrole-2,5-dione is sourced from PubChem (CID 110556703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).