1-(4-tert-butylphenyl)-3-(4-fluorophenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione

C27H25FN2O3 — CID 110587098

IUPAC1-(4-tert-butylphenyl)-3-(4-fluorophenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione
SMILESCOc1ccc(NC2=C(c3ccc(F)cc3)C(=O)N(c3ccc(C(C)(C)C)cc3)C2=O)cc1
InChIInChI=1S/C27H25FN2O3/c1-27(2,3)18-7-13-21(14-8-18)30-25(31)23(17-5-9-19(28)10-6-17)24(26(30)32)29-20-11-15-22(33-4)16-12-20/h5-16,29H,1-4H3
InChIKeyRXCQNPGGBICIJH-UHFFFAOYSA-N
MW444.51 g/mol
LogP5.53
Rot. Bonds5

About 1-(4-tert-butylphenyl)-3-(4-fluorophenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione

1-(4-tert-butylphenyl)-3-(4-fluorophenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione (PubChem CID 110587098) has the molecular formula C27H25FN2O3 and a molecular weight of 444.51 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-(4-fluorophenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-(4-fluorophenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione
PubChem CID110587098
Molecular FormulaC27H25FN2O3
Molecular Weight444.51 g/mol
Exact Mass444.18
IUPAC Name1-(4-tert-butylphenyl)-3-(4-fluorophenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione
SMILESCOc1ccc(NC2=C(c3ccc(F)cc3)C(=O)N(c3ccc(C(C)(C)C)cc3)C2=O)cc1
InChIInChI=1S/C27H25FN2O3/c1-27(2,3)18-7-13-21(14-8-18)30-25(31)23(17-5-9-19(28)10-6-17)24(26(30)32)29-20-11-15-22(33-4)16-12-20/h5-16,29H,1-4H3
InChIKeyRXCQNPGGBICIJH-UHFFFAOYSA-N
XLogP5.53
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.51
LogP ≤ 55.53
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-(3,5-dimethoxyanilino)-1-(4-fluorophenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593256
3-(4-fluorophenyl)-4-(4-methoxyanilino)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110587403
1-(4-ethylphenyl)-3-(4-fluoroanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593398
1-(4-fluorophenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585508
3-(3,4-dimethylanilino)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110586847
3-(3,5-dimethylanilino)-1-(4-fluorophenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593263
3-(4-fluoroanilino)-4-(4-methoxyphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110593586
3-(4-methoxyphenyl)-1-(4-methylphenyl)-4-[4-(trifluoromethoxy)anilino]pyrrole-2,5-dione
CID 110593620
3-(3,4-dimethoxyphenyl)-4-(4-fluoroanilino)-1-(4-fluorophenyl)pyrrole-2,5-dione
CID 110597175
3-(4-methoxyanilino)-4-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110593744
1-(4-ethoxyphenyl)-3-(4-methoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593423
3-(4-fluorophenyl)-4-(4-methoxyanilino)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110587455

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-(4-fluorophenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione?
The IUPAC name of 1-(4-tert-butylphenyl)-3-(4-fluorophenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione (CID 110587098) is 1-(4-tert-butylphenyl)-3-(4-fluorophenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-(4-fluorophenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-(4-fluorophenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione is COc1ccc(NC2=C(c3ccc(F)cc3)C(=O)N(c3ccc(C(C)(C)C)cc3)C2=O)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-(4-fluorophenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione?
The InChIKey is RXCQNPGGBICIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O3/c1-27(2,3)18-7-13-21(14-8-18)30-25(31)23(17-5-9-19(28)10-6-17)24(26(30)32)29-20-11-15-22(33-4)16-12-20/h5-16,29H,1-4H3.
What are the key properties of 1-(4-tert-butylphenyl)-3-(4-fluorophenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione?
1-(4-tert-butylphenyl)-3-(4-fluorophenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione has a molecular weight of 444.51 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-(4-fluorophenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione is sourced from PubChem (CID 110587098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).