(3S)-7-chloro-10-hydroxy-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-acridine-1,9-dione

C20H13ClF3NO3 — CID 76971743

IUPAC(3S)-7-chloro-10-hydroxy-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-acridine-1,9-dione
SMILESO=C1C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2c1c(=O)c1cc(Cl)ccc1n2O
InChIInChI=1S/C20H13ClF3NO3/c21-13-5-6-15-14(9-13)19(27)18-16(25(15)28)7-11(8-17(18)26)10-1-3-12(4-2-10)20(22,23)24/h1-6,9,11,28H,7-8H2/t11-/m0/s1
InChIKeyAWHZKKVSUJJVNL-NSHDSACASA-N
MW407.78 g/mol
LogP4.82
Rot. Bonds1

About (3S)-7-chloro-10-hydroxy-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-acridine-1,9-dione

(3S)-7-chloro-10-hydroxy-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-acridine-1,9-dione (PubChem CID 76971743) has the molecular formula C20H13ClF3NO3 and a molecular weight of 407.78 g/mol. Its IUPAC name is (3S)-7-chloro-10-hydroxy-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-acridine-1,9-dione.

Molecular Properties

Compound Name(3S)-7-chloro-10-hydroxy-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-acridine-1,9-dione
PubChem CID76971743
Molecular FormulaC20H13ClF3NO3
Molecular Weight407.78 g/mol
Exact Mass407.05
IUPAC Name(3S)-7-chloro-10-hydroxy-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-acridine-1,9-dione
SMILESO=C1C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2c1c(=O)c1cc(Cl)ccc1n2O
InChIInChI=1S/C20H13ClF3NO3/c21-13-5-6-15-14(9-13)19(27)18-16(25(15)28)7-11(8-17(18)26)10-1-3-12(4-2-10)20(22,23)24/h1-6,9,11,28H,7-8H2/t11-/m0/s1
InChIKeyAWHZKKVSUJJVNL-NSHDSACASA-N
XLogP4.82
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.78
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S)-7-chloro-10-hydroxy-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-acridine-1,9-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 (3S)-7-chloro-10-hydroxy-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-acridine-1,9-dione?
The IUPAC name of (3S)-7-chloro-10-hydroxy-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-acridine-1,9-dione (CID 76971743) is (3S)-7-chloro-10-hydroxy-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-acridine-1,9-dione.
What is the SMILES notation for (3S)-7-chloro-10-hydroxy-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-acridine-1,9-dione?
The canonical SMILES for (3S)-7-chloro-10-hydroxy-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-acridine-1,9-dione is O=C1C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2c1c(=O)c1cc(Cl)ccc1n2O.
What is the InChIKey of (3S)-7-chloro-10-hydroxy-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-acridine-1,9-dione?
The InChIKey is AWHZKKVSUJJVNL-NSHDSACASA-N. The full InChI is InChI=1S/C20H13ClF3NO3/c21-13-5-6-15-14(9-13)19(27)18-16(25(15)28)7-11(8-17(18)26)10-1-3-12(4-2-10)20(22,23)24/h1-6,9,11,28H,7-8H2/t11-/m0/s1.
What are the key properties of (3S)-7-chloro-10-hydroxy-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-acridine-1,9-dione?
(3S)-7-chloro-10-hydroxy-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-acridine-1,9-dione has a molecular weight of 407.78 g/mol, XLogP of 4.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-chloro-10-hydroxy-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-acridine-1,9-dione is sourced from PubChem (CID 76971743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).