3-(2,5-dimethylanilino)-4-(4-fluorophenyl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione

C27H25FN2O3 — CID 110587211

IUPAC3-(2,5-dimethylanilino)-4-(4-fluorophenyl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C)c(NC2=C(c3ccc(F)cc3)C(=O)N(c3ccccc3OC(C)C)C2=O)c1
InChIInChI=1S/C27H25FN2O3/c1-16(2)33-23-8-6-5-7-22(23)30-26(31)24(19-11-13-20(28)14-12-19)25(27(30)32)29-21-15-17(3)9-10-18(21)4/h5-16,29H,1-4H3
InChIKeyATGOZSBZABVCDU-UHFFFAOYSA-N
MW444.51 g/mol
LogP5.63
Rot. Bonds6

About 3-(2,5-dimethylanilino)-4-(4-fluorophenyl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione

3-(2,5-dimethylanilino)-4-(4-fluorophenyl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione (PubChem CID 110587211) has the molecular formula C27H25FN2O3 and a molecular weight of 444.51 g/mol. Its IUPAC name is 3-(2,5-dimethylanilino)-4-(4-fluorophenyl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,5-dimethylanilino)-4-(4-fluorophenyl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione
PubChem CID110587211
Molecular FormulaC27H25FN2O3
Molecular Weight444.51 g/mol
Exact Mass444.18
IUPAC Name3-(2,5-dimethylanilino)-4-(4-fluorophenyl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C)c(NC2=C(c3ccc(F)cc3)C(=O)N(c3ccccc3OC(C)C)C2=O)c1
InChIInChI=1S/C27H25FN2O3/c1-16(2)33-23-8-6-5-7-22(23)30-26(31)24(19-11-13-20(28)14-12-19)25(27(30)32)29-21-15-17(3)9-10-18(21)4/h5-16,29H,1-4H3
InChIKeyATGOZSBZABVCDU-UHFFFAOYSA-N
XLogP5.63
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.51
LogP ≤ 55.63
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-(2,5-dimethylanilino)-1-(2-fluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586809
3-(3-fluoroanilino)-4-(4-fluorophenyl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110587203
3-(4-chlorophenyl)-4-(2,5-dimethylanilino)-1-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110600008
3-(2,5-dimethylanilino)-1,4-bis(4-fluorophenyl)pyrrole-2,5-dione
CID 110586719
3-(2,5-dimethylanilino)-4-phenyl-1-(2-propoxyphenyl)pyrrole-2,5-dione
CID 110595786
3-(5-chloro-2-methylanilino)-1-(2-chlorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110587578
1-(3,4-difluorophenyl)-3-(2,5-dimethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110587504
3-chloro-4-(4-fluorophenyl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110580860
3-(3-chloro-2-methylanilino)-4-phenyl-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110595733
4-[3-(2,5-dimethylanilino)-4-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110587434
N-[4-[3-(2,5-dimethylanilino)-4-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]phenyl]acetamide
CID 110587160
1-(2,5-difluorophenyl)-3-(2,5-dimethylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585811

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylanilino)-4-(4-fluorophenyl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(2,5-dimethylanilino)-4-(4-fluorophenyl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione (CID 110587211) is 3-(2,5-dimethylanilino)-4-(4-fluorophenyl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(2,5-dimethylanilino)-4-(4-fluorophenyl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(2,5-dimethylanilino)-4-(4-fluorophenyl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione is Cc1ccc(C)c(NC2=C(c3ccc(F)cc3)C(=O)N(c3ccccc3OC(C)C)C2=O)c1.
What is the InChIKey of 3-(2,5-dimethylanilino)-4-(4-fluorophenyl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The InChIKey is ATGOZSBZABVCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O3/c1-16(2)33-23-8-6-5-7-22(23)30-26(31)24(19-11-13-20(28)14-12-19)25(27(30)32)29-21-15-17(3)9-10-18(21)4/h5-16,29H,1-4H3.
What are the key properties of 3-(2,5-dimethylanilino)-4-(4-fluorophenyl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione?
3-(2,5-dimethylanilino)-4-(4-fluorophenyl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione has a molecular weight of 444.51 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylanilino)-4-(4-fluorophenyl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110587211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).