2-[(1R)-1-[4-[(4-fluorophenyl)-[1-(2-methoxyethyl)piperidin-4-ylidene]methyl]phenyl]ethyl]isoindole-1,3-dione

C31H31FN2O3 — CID 177196222

IUPAC2-[(1R)-1-[4-[(4-fluorophenyl)-[1-(2-methoxyethyl)piperidin-4-ylidene]methyl]phenyl]ethyl]isoindole-1,3-dione
SMILESCOCCN1CCC(=C(c2ccc(F)cc2)c2ccc([C@@H](C)N3C(=O)c4ccccc4C3=O)cc2)CC1
InChIInChI=1S/C31H31FN2O3/c1-21(34-30(35)27-5-3-4-6-28(27)31(34)36)22-7-9-23(10-8-22)29(24-11-13-26(32)14-12-24)25-15-17-33(18-16-25)19-20-37-2/h3-14,21H,15-20H2,1-2H3/t21-/m1/s1
InChIKeyKHIHTWDCQWBZLG-OAQYLSRUSA-N
MW498.60 g/mol
LogP5.73
Rot. Bonds7

About 2-[(1R)-1-[4-[(4-fluorophenyl)-[1-(2-methoxyethyl)piperidin-4-ylidene]methyl]phenyl]ethyl]isoindole-1,3-dione

2-[(1R)-1-[4-[(4-fluorophenyl)-[1-(2-methoxyethyl)piperidin-4-ylidene]methyl]phenyl]ethyl]isoindole-1,3-dione (PubChem CID 177196222) has the molecular formula C31H31FN2O3 and a molecular weight of 498.60 g/mol. Its IUPAC name is 2-[(1R)-1-[4-[(4-fluorophenyl)-[1-(2-methoxyethyl)piperidin-4-ylidene]methyl]phenyl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(1R)-1-[4-[(4-fluorophenyl)-[1-(2-methoxyethyl)piperidin-4-ylidene]methyl]phenyl]ethyl]isoindole-1,3-dione
PubChem CID177196222
Molecular FormulaC31H31FN2O3
Molecular Weight498.60 g/mol
Exact Mass498.23
IUPAC Name2-[(1R)-1-[4-[(4-fluorophenyl)-[1-(2-methoxyethyl)piperidin-4-ylidene]methyl]phenyl]ethyl]isoindole-1,3-dione
SMILESCOCCN1CCC(=C(c2ccc(F)cc2)c2ccc([C@@H](C)N3C(=O)c4ccccc4C3=O)cc2)CC1
InChIInChI=1S/C31H31FN2O3/c1-21(34-30(35)27-5-3-4-6-28(27)31(34)36)22-7-9-23(10-8-22)29(24-11-13-26(32)14-12-24)25-15-17-33(18-16-25)19-20-37-2/h3-14,21H,15-20H2,1-2H3/t21-/m1/s1
InChIKeyKHIHTWDCQWBZLG-OAQYLSRUSA-N
XLogP5.73
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.60
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[4-[(4-fluorophenyl)-[1-(2-methoxyethyl)piperidin-4-ylidene]methyl]phenyl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[(1R)-1-[4-[(4-fluorophenyl)-[1-(2-methoxyethyl)piperidin-4-ylidene]methyl]phenyl]ethyl]isoindole-1,3-dione (CID 177196222) is 2-[(1R)-1-[4-[(4-fluorophenyl)-[1-(2-methoxyethyl)piperidin-4-ylidene]methyl]phenyl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(1R)-1-[4-[(4-fluorophenyl)-[1-(2-methoxyethyl)piperidin-4-ylidene]methyl]phenyl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(1R)-1-[4-[(4-fluorophenyl)-[1-(2-methoxyethyl)piperidin-4-ylidene]methyl]phenyl]ethyl]isoindole-1,3-dione is COCCN1CCC(=C(c2ccc(F)cc2)c2ccc([C@@H](C)N3C(=O)c4ccccc4C3=O)cc2)CC1.
What is the InChIKey of 2-[(1R)-1-[4-[(4-fluorophenyl)-[1-(2-methoxyethyl)piperidin-4-ylidene]methyl]phenyl]ethyl]isoindole-1,3-dione?
The InChIKey is KHIHTWDCQWBZLG-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H31FN2O3/c1-21(34-30(35)27-5-3-4-6-28(27)31(34)36)22-7-9-23(10-8-22)29(24-11-13-26(32)14-12-24)25-15-17-33(18-16-25)19-20-37-2/h3-14,21H,15-20H2,1-2H3/t21-/m1/s1.
What are the key properties of 2-[(1R)-1-[4-[(4-fluorophenyl)-[1-(2-methoxyethyl)piperidin-4-ylidene]methyl]phenyl]ethyl]isoindole-1,3-dione?
2-[(1R)-1-[4-[(4-fluorophenyl)-[1-(2-methoxyethyl)piperidin-4-ylidene]methyl]phenyl]ethyl]isoindole-1,3-dione has a molecular weight of 498.60 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[4-[(4-fluorophenyl)-[1-(2-methoxyethyl)piperidin-4-ylidene]methyl]phenyl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 177196222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).