3-[2-[[5-(4-fluorophenyl)-3-oxocyclohexen-1-yl]amino]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

C24H22FN3O4 — CID 168557796

IUPAC3-[2-[[5-(4-fluorophenyl)-3-oxocyclohexen-1-yl]amino]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2ccccc2NC2=CC(=O)N(CCO)C2=O)CC(c2ccc(F)cc2)C1
InChIInChI=1S/C24H22FN3O4/c25-17-7-5-15(6-8-17)16-11-18(13-19(30)12-16)26-20-3-1-2-4-21(20)27-22-14-23(31)28(9-10-29)24(22)32/h1-8,13-14,16,26-27,29H,9-12H2
InChIKeyCJLLDLRNRGRNMW-UHFFFAOYSA-N
MW435.46 g/mol
LogP2.93
Rot. Bonds7

About 3-[2-[[5-(4-fluorophenyl)-3-oxocyclohexen-1-yl]amino]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

3-[2-[[5-(4-fluorophenyl)-3-oxocyclohexen-1-yl]amino]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 168557796) has the molecular formula C24H22FN3O4 and a molecular weight of 435.46 g/mol. Its IUPAC name is 3-[2-[[5-(4-fluorophenyl)-3-oxocyclohexen-1-yl]amino]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[2-[[5-(4-fluorophenyl)-3-oxocyclohexen-1-yl]amino]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID168557796
Molecular FormulaC24H22FN3O4
Molecular Weight435.46 g/mol
Exact Mass435.16
IUPAC Name3-[2-[[5-(4-fluorophenyl)-3-oxocyclohexen-1-yl]amino]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2ccccc2NC2=CC(=O)N(CCO)C2=O)CC(c2ccc(F)cc2)C1
InChIInChI=1S/C24H22FN3O4/c25-17-7-5-15(6-8-17)16-11-18(13-19(30)12-16)26-20-3-1-2-4-21(20)27-22-14-23(31)28(9-10-29)24(22)32/h1-8,13-14,16,26-27,29H,9-12H2
InChIKeyCJLLDLRNRGRNMW-UHFFFAOYSA-N
XLogP2.93
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[2-[[5-(4-fluorophenyl)-3-oxocyclohexen-1-yl]amino]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-[2-[[5-(4-fluorophenyl)-3-oxocyclohexen-1-yl]amino]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 168557796) is 3-[2-[[5-(4-fluorophenyl)-3-oxocyclohexen-1-yl]amino]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[2-[[5-(4-fluorophenyl)-3-oxocyclohexen-1-yl]amino]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[2-[[5-(4-fluorophenyl)-3-oxocyclohexen-1-yl]amino]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is O=C1C=C(Nc2ccccc2NC2=CC(=O)N(CCO)C2=O)CC(c2ccc(F)cc2)C1.
What is the InChIKey of 3-[2-[[5-(4-fluorophenyl)-3-oxocyclohexen-1-yl]amino]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is CJLLDLRNRGRNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O4/c25-17-7-5-15(6-8-17)16-11-18(13-19(30)12-16)26-20-3-1-2-4-21(20)27-22-14-23(31)28(9-10-29)24(22)32/h1-8,13-14,16,26-27,29H,9-12H2.
What are the key properties of 3-[2-[[5-(4-fluorophenyl)-3-oxocyclohexen-1-yl]amino]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3-[2-[[5-(4-fluorophenyl)-3-oxocyclohexen-1-yl]amino]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 435.46 g/mol, XLogP of 2.93, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[5-(4-fluorophenyl)-3-oxocyclohexen-1-yl]amino]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 168557796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).