3-[bis(2-methoxyethyl)amino]-1-(4-fluorophenyl)-4-phenylpyrrole-2,5-dione

C22H23FN2O4 — CID 110560491

IUPAC3-[bis(2-methoxyethyl)amino]-1-(4-fluorophenyl)-4-phenylpyrrole-2,5-dione
SMILESCOCCN(CCOC)C1=C(c2ccccc2)C(=O)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C22H23FN2O4/c1-28-14-12-24(13-15-29-2)20-19(16-6-4-3-5-7-16)21(26)25(22(20)27)18-10-8-17(23)9-11-18/h3-11H,12-15H2,1-2H3
InChIKeyQBJAKSROTPMIMA-UHFFFAOYSA-N
MW398.43 g/mol
LogP2.70
Rot. Bonds9

About 3-[bis(2-methoxyethyl)amino]-1-(4-fluorophenyl)-4-phenylpyrrole-2,5-dione

3-[bis(2-methoxyethyl)amino]-1-(4-fluorophenyl)-4-phenylpyrrole-2,5-dione (PubChem CID 110560491) has the molecular formula C22H23FN2O4 and a molecular weight of 398.43 g/mol. Its IUPAC name is 3-[bis(2-methoxyethyl)amino]-1-(4-fluorophenyl)-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[bis(2-methoxyethyl)amino]-1-(4-fluorophenyl)-4-phenylpyrrole-2,5-dione
PubChem CID110560491
Molecular FormulaC22H23FN2O4
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Name3-[bis(2-methoxyethyl)amino]-1-(4-fluorophenyl)-4-phenylpyrrole-2,5-dione
SMILESCOCCN(CCOC)C1=C(c2ccccc2)C(=O)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C22H23FN2O4/c1-28-14-12-24(13-15-29-2)20-19(16-6-4-3-5-7-16)21(26)25(22(20)27)18-10-8-17(23)9-11-18/h3-11H,12-15H2,1-2H3
InChIKeyQBJAKSROTPMIMA-UHFFFAOYSA-N
XLogP2.70
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-methoxyethyl)amino]-1-(4-fluorophenyl)-4-phenylpyrrole-2,5-dione?
The IUPAC name of 3-[bis(2-methoxyethyl)amino]-1-(4-fluorophenyl)-4-phenylpyrrole-2,5-dione (CID 110560491) is 3-[bis(2-methoxyethyl)amino]-1-(4-fluorophenyl)-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 3-[bis(2-methoxyethyl)amino]-1-(4-fluorophenyl)-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 3-[bis(2-methoxyethyl)amino]-1-(4-fluorophenyl)-4-phenylpyrrole-2,5-dione is COCCN(CCOC)C1=C(c2ccccc2)C(=O)N(c2ccc(F)cc2)C1=O.
What is the InChIKey of 3-[bis(2-methoxyethyl)amino]-1-(4-fluorophenyl)-4-phenylpyrrole-2,5-dione?
The InChIKey is QBJAKSROTPMIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O4/c1-28-14-12-24(13-15-29-2)20-19(16-6-4-3-5-7-16)21(26)25(22(20)27)18-10-8-17(23)9-11-18/h3-11H,12-15H2,1-2H3.
What are the key properties of 3-[bis(2-methoxyethyl)amino]-1-(4-fluorophenyl)-4-phenylpyrrole-2,5-dione?
3-[bis(2-methoxyethyl)amino]-1-(4-fluorophenyl)-4-phenylpyrrole-2,5-dione has a molecular weight of 398.43 g/mol, XLogP of 2.70, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-methoxyethyl)amino]-1-(4-fluorophenyl)-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110560491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).