3-(N-ethylanilino)-1-(3-fluorophenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione

C28H27FN2O3 — CID 110551636

IUPAC3-(N-ethylanilino)-1-(3-fluorophenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
SMILESCCN(C1=C(c2ccc(OCC(C)C)cc2)C(=O)N(c2cccc(F)c2)C1=O)c1ccccc1
InChIInChI=1S/C28H27FN2O3/c1-4-30(22-10-6-5-7-11-22)26-25(20-13-15-24(16-14-20)34-18-19(2)3)27(32)31(28(26)33)23-12-8-9-21(29)17-23/h5-17,19H,4,18H2,1-3H3
InChIKeyOTOHAZJHXVAVQT-UHFFFAOYSA-N
MW458.53 g/mol
LogP5.67
Rot. Bonds8

About 3-(N-ethylanilino)-1-(3-fluorophenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione

3-(N-ethylanilino)-1-(3-fluorophenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione (PubChem CID 110551636) has the molecular formula C28H27FN2O3 and a molecular weight of 458.53 g/mol. Its IUPAC name is 3-(N-ethylanilino)-1-(3-fluorophenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(N-ethylanilino)-1-(3-fluorophenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
PubChem CID110551636
Molecular FormulaC28H27FN2O3
Molecular Weight458.53 g/mol
Exact Mass458.20
IUPAC Name3-(N-ethylanilino)-1-(3-fluorophenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
SMILESCCN(C1=C(c2ccc(OCC(C)C)cc2)C(=O)N(c2cccc(F)c2)C1=O)c1ccccc1
InChIInChI=1S/C28H27FN2O3/c1-4-30(22-10-6-5-7-11-22)26-25(20-13-15-24(16-14-20)34-18-19(2)3)27(32)31(28(26)33)23-12-8-9-21(29)17-23/h5-17,19H,4,18H2,1-3H3
InChIKeyOTOHAZJHXVAVQT-UHFFFAOYSA-N
XLogP5.67
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.53
LogP ≤ 55.67
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-(N-ethylanilino)-1-(3-fluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110544573
1-(3-ethoxyphenyl)-3-(N-ethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110543002
1-(3-fluorophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551635
1-[3-(dimethylamino)phenyl]-3-(N-ethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545904
3-(N-ethylanilino)-4-(4-methoxyphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110557687
3-(N-ethylanilino)-1,4-bis(4-fluorophenyl)pyrrole-2,5-dione
CID 110544657
3-(4-ethoxyphenyl)-4-(N-ethylanilino)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110547969
3-(3-fluoroanilino)-4-[4-(2-methylpropoxy)phenyl]-1-phenylpyrrole-2,5-dione
CID 110590248
3-(N-ethylanilino)-4-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110560617
1-(3,4-dimethoxyphenyl)-3-(N-ethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545512
3-(N-ethylanilino)-1-(3-methoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551433
1-(2,5-difluorophenyl)-3-(N-ethylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110558253

Frequently Asked Questions

What is the IUPAC name of 3-(N-ethylanilino)-1-(3-fluorophenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
The IUPAC name of 3-(N-ethylanilino)-1-(3-fluorophenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione (CID 110551636) is 3-(N-ethylanilino)-1-(3-fluorophenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(N-ethylanilino)-1-(3-fluorophenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 3-(N-ethylanilino)-1-(3-fluorophenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione is CCN(C1=C(c2ccc(OCC(C)C)cc2)C(=O)N(c2cccc(F)c2)C1=O)c1ccccc1.
What is the InChIKey of 3-(N-ethylanilino)-1-(3-fluorophenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
The InChIKey is OTOHAZJHXVAVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O3/c1-4-30(22-10-6-5-7-11-22)26-25(20-13-15-24(16-14-20)34-18-19(2)3)27(32)31(28(26)33)23-12-8-9-21(29)17-23/h5-17,19H,4,18H2,1-3H3.
What are the key properties of 3-(N-ethylanilino)-1-(3-fluorophenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
3-(N-ethylanilino)-1-(3-fluorophenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione has a molecular weight of 458.53 g/mol, XLogP of 5.67, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-ethylanilino)-1-(3-fluorophenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 110551636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).