2-[5-[(3S)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobutanoyl]-2,3-dihydro-1H-inden-1-yl]isoindole-1,3-dione

C27H18Cl2F3NO3 — CID 56948061

IUPAC2-[5-[(3S)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobutanoyl]-2,3-dihydro-1H-inden-1-yl]isoindole-1,3-dione
SMILESO=C(C[C@@H](c1cc(Cl)cc(Cl)c1)C(F)(F)F)c1ccc2c(c1)CCC2N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H18Cl2F3NO3/c28-17-10-16(11-18(29)12-17)22(27(30,31)32)13-24(34)15-5-7-19-14(9-15)6-8-23(19)33-25(35)20-3-1-2-4-21(20)26(33)36/h1-5,7,9-12,22-23H,6,8,13H2/t22-,23?/m0/s1
InChIKeyAFPHFHGIYKXYLS-NQCNTLBGSA-N
MW532.35 g/mol
LogP7.20
Rot. Bonds5

About 2-[5-[(3S)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobutanoyl]-2,3-dihydro-1H-inden-1-yl]isoindole-1,3-dione

2-[5-[(3S)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobutanoyl]-2,3-dihydro-1H-inden-1-yl]isoindole-1,3-dione (PubChem CID 56948061) has the molecular formula C27H18Cl2F3NO3 and a molecular weight of 532.35 g/mol. Its IUPAC name is 2-[5-[(3S)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobutanoyl]-2,3-dihydro-1H-inden-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[5-[(3S)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobutanoyl]-2,3-dihydro-1H-inden-1-yl]isoindole-1,3-dione
PubChem CID56948061
Molecular FormulaC27H18Cl2F3NO3
Molecular Weight532.35 g/mol
Exact Mass531.06
IUPAC Name2-[5-[(3S)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobutanoyl]-2,3-dihydro-1H-inden-1-yl]isoindole-1,3-dione
SMILESO=C(C[C@@H](c1cc(Cl)cc(Cl)c1)C(F)(F)F)c1ccc2c(c1)CCC2N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H18Cl2F3NO3/c28-17-10-16(11-18(29)12-17)22(27(30,31)32)13-24(34)15-5-7-19-14(9-15)6-8-23(19)33-25(35)20-3-1-2-4-21(20)26(33)36/h1-5,7,9-12,22-23H,6,8,13H2/t22-,23?/m0/s1
InChIKeyAFPHFHGIYKXYLS-NQCNTLBGSA-N
XLogP7.20
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.35
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[5-[(3S)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobutanoyl]-2,3-dihydro-1H-inden-1-yl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3S)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobutanoyl]-2,3-dihydro-1H-inden-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-[5-[(3S)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobutanoyl]-2,3-dihydro-1H-inden-1-yl]isoindole-1,3-dione (CID 56948061) is 2-[5-[(3S)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobutanoyl]-2,3-dihydro-1H-inden-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[5-[(3S)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobutanoyl]-2,3-dihydro-1H-inden-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[5-[(3S)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobutanoyl]-2,3-dihydro-1H-inden-1-yl]isoindole-1,3-dione is O=C(C[C@@H](c1cc(Cl)cc(Cl)c1)C(F)(F)F)c1ccc2c(c1)CCC2N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[5-[(3S)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobutanoyl]-2,3-dihydro-1H-inden-1-yl]isoindole-1,3-dione?
The InChIKey is AFPHFHGIYKXYLS-NQCNTLBGSA-N. The full InChI is InChI=1S/C27H18Cl2F3NO3/c28-17-10-16(11-18(29)12-17)22(27(30,31)32)13-24(34)15-5-7-19-14(9-15)6-8-23(19)33-25(35)20-3-1-2-4-21(20)26(33)36/h1-5,7,9-12,22-23H,6,8,13H2/t22-,23?/m0/s1.
What are the key properties of 2-[5-[(3S)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobutanoyl]-2,3-dihydro-1H-inden-1-yl]isoindole-1,3-dione?
2-[5-[(3S)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobutanoyl]-2,3-dihydro-1H-inden-1-yl]isoindole-1,3-dione has a molecular weight of 532.35 g/mol, XLogP of 7.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3S)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobutanoyl]-2,3-dihydro-1H-inden-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 56948061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).