2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-7-[(E)-2-(2,4-difluorophenyl)ethenyl]-5-fluoro-3H-isoindol-1-one

C23H22F3NO2 — CID 166178066

IUPAC2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-7-[(E)-2-(2,4-difluorophenyl)ethenyl]-5-fluoro-3H-isoindol-1-one
SMILESCC(C)(O)C(C1CC1)N1Cc2cc(F)cc(/C=C/c3ccc(F)cc3F)c2C1=O
InChIInChI=1S/C23H22F3NO2/c1-23(2,29)21(14-4-5-14)27-12-16-10-18(25)9-15(20(16)22(27)28)6-3-13-7-8-17(24)11-19(13)26/h3,6-11,14,21,29H,4-5,12H2,1-2H3/b6-3+
InChIKeyCXISLMRXVPIKAE-ZZXKWVIFSA-N
MW401.43 g/mol
LogP4.78
Rot. Bonds5

About 2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-7-[(E)-2-(2,4-difluorophenyl)ethenyl]-5-fluoro-3H-isoindol-1-one

2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-7-[(E)-2-(2,4-difluorophenyl)ethenyl]-5-fluoro-3H-isoindol-1-one (PubChem CID 166178066) has the molecular formula C23H22F3NO2 and a molecular weight of 401.43 g/mol. Its IUPAC name is 2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-7-[(E)-2-(2,4-difluorophenyl)ethenyl]-5-fluoro-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-7-[(E)-2-(2,4-difluorophenyl)ethenyl]-5-fluoro-3H-isoindol-1-one
PubChem CID166178066
Molecular FormulaC23H22F3NO2
Molecular Weight401.43 g/mol
Exact Mass401.16
IUPAC Name2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-7-[(E)-2-(2,4-difluorophenyl)ethenyl]-5-fluoro-3H-isoindol-1-one
SMILESCC(C)(O)C(C1CC1)N1Cc2cc(F)cc(/C=C/c3ccc(F)cc3F)c2C1=O
InChIInChI=1S/C23H22F3NO2/c1-23(2,29)21(14-4-5-14)27-12-16-10-18(25)9-15(20(16)22(27)28)6-3-13-7-8-17(24)11-19(13)26/h3,6-11,14,21,29H,4-5,12H2,1-2H3/b6-3+
InChIKeyCXISLMRXVPIKAE-ZZXKWVIFSA-N
XLogP4.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-7-[(E)-2-(2,4-difluorophenyl)ethenyl]-5-fluoro-3H-isoindol-1-one?
The IUPAC name of 2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-7-[(E)-2-(2,4-difluorophenyl)ethenyl]-5-fluoro-3H-isoindol-1-one (CID 166178066) is 2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-7-[(E)-2-(2,4-difluorophenyl)ethenyl]-5-fluoro-3H-isoindol-1-one.
What is the SMILES notation for 2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-7-[(E)-2-(2,4-difluorophenyl)ethenyl]-5-fluoro-3H-isoindol-1-one?
The canonical SMILES for 2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-7-[(E)-2-(2,4-difluorophenyl)ethenyl]-5-fluoro-3H-isoindol-1-one is CC(C)(O)C(C1CC1)N1Cc2cc(F)cc(/C=C/c3ccc(F)cc3F)c2C1=O.
What is the InChIKey of 2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-7-[(E)-2-(2,4-difluorophenyl)ethenyl]-5-fluoro-3H-isoindol-1-one?
The InChIKey is CXISLMRXVPIKAE-ZZXKWVIFSA-N. The full InChI is InChI=1S/C23H22F3NO2/c1-23(2,29)21(14-4-5-14)27-12-16-10-18(25)9-15(20(16)22(27)28)6-3-13-7-8-17(24)11-19(13)26/h3,6-11,14,21,29H,4-5,12H2,1-2H3/b6-3+.
What are the key properties of 2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-7-[(E)-2-(2,4-difluorophenyl)ethenyl]-5-fluoro-3H-isoindol-1-one?
2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-7-[(E)-2-(2,4-difluorophenyl)ethenyl]-5-fluoro-3H-isoindol-1-one has a molecular weight of 401.43 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-7-[(E)-2-(2,4-difluorophenyl)ethenyl]-5-fluoro-3H-isoindol-1-one is sourced from PubChem (CID 166178066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).