5-(2-oxo-7-propan-2-ylsulfonylheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione

C25H26F3NO5S — CID 58145605

IUPAC5-(2-oxo-7-propan-2-ylsulfonylheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
SMILESCC(C)S(=O)(=O)CCCCCC(=O)Cc1ccc2c(c1)C(=O)N(c1ccc(C(F)(F)F)cc1)C2=O
InChIInChI=1S/C25H26F3NO5S/c1-16(2)35(33,34)13-5-3-4-6-20(30)14-17-7-12-21-22(15-17)24(32)29(23(21)31)19-10-8-18(9-11-19)25(26,27)28/h7-12,15-16H,3-6,13-14H2,1-2H3
InChIKeyAYCJONVAMJDHSE-UHFFFAOYSA-N
MW509.55 g/mol
LogP5.00
Rot. Bonds10

About 5-(2-oxo-7-propan-2-ylsulfonylheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione

5-(2-oxo-7-propan-2-ylsulfonylheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione (PubChem CID 58145605) has the molecular formula C25H26F3NO5S and a molecular weight of 509.55 g/mol. Its IUPAC name is 5-(2-oxo-7-propan-2-ylsulfonylheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-(2-oxo-7-propan-2-ylsulfonylheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
PubChem CID58145605
Molecular FormulaC25H26F3NO5S
Molecular Weight509.55 g/mol
Exact Mass509.15
IUPAC Name5-(2-oxo-7-propan-2-ylsulfonylheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
SMILESCC(C)S(=O)(=O)CCCCCC(=O)Cc1ccc2c(c1)C(=O)N(c1ccc(C(F)(F)F)cc1)C2=O
InChIInChI=1S/C25H26F3NO5S/c1-16(2)35(33,34)13-5-3-4-6-20(30)14-17-7-12-21-22(15-17)24(32)29(23(21)31)19-10-8-18(9-11-19)25(26,27)28/h7-12,15-16H,3-6,13-14H2,1-2H3
InChIKeyAYCJONVAMJDHSE-UHFFFAOYSA-N
XLogP5.00
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.55
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-oxo-7-propan-2-ylsulfonylheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The IUPAC name of 5-(2-oxo-7-propan-2-ylsulfonylheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione (CID 58145605) is 5-(2-oxo-7-propan-2-ylsulfonylheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 5-(2-oxo-7-propan-2-ylsulfonylheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 5-(2-oxo-7-propan-2-ylsulfonylheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione is CC(C)S(=O)(=O)CCCCCC(=O)Cc1ccc2c(c1)C(=O)N(c1ccc(C(F)(F)F)cc1)C2=O.
What is the InChIKey of 5-(2-oxo-7-propan-2-ylsulfonylheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The InChIKey is AYCJONVAMJDHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3NO5S/c1-16(2)35(33,34)13-5-3-4-6-20(30)14-17-7-12-21-22(15-17)24(32)29(23(21)31)19-10-8-18(9-11-19)25(26,27)28/h7-12,15-16H,3-6,13-14H2,1-2H3.
What are the key properties of 5-(2-oxo-7-propan-2-ylsulfonylheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione?
5-(2-oxo-7-propan-2-ylsulfonylheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione has a molecular weight of 509.55 g/mol, XLogP of 5.00, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-oxo-7-propan-2-ylsulfonylheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 58145605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).