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

C20H15ClF3NO3 — CID 44581348

IUPAC7-chloro-10-hydroxy-3-[4-(trifluoromethyl)phenyl]-3,4,4a,9a-tetrahydro-2H-acridine-1,9-dione
SMILESO=C1CC(c2ccc(C(F)(F)F)cc2)CC2C1C(=O)c1cc(Cl)ccc1N2O
InChIInChI=1S/C20H15ClF3NO3/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/h1-6,9,11,16,18,28H,7-8H2
InChIKeyMGPRWPRKOWIGJM-UHFFFAOYSA-N
MW409.79 g/mol
LogP4.88
Rot. Bonds1

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

7-chloro-10-hydroxy-3-[4-(trifluoromethyl)phenyl]-3,4,4a,9a-tetrahydro-2H-acridine-1,9-dione (PubChem CID 44581348) has the molecular formula C20H15ClF3NO3 and a molecular weight of 409.79 g/mol. Its IUPAC name is 7-chloro-10-hydroxy-3-[4-(trifluoromethyl)phenyl]-3,4,4a,9a-tetrahydro-2H-acridine-1,9-dione.

Molecular Properties

Compound Name7-chloro-10-hydroxy-3-[4-(trifluoromethyl)phenyl]-3,4,4a,9a-tetrahydro-2H-acridine-1,9-dione
PubChem CID44581348
Molecular FormulaC20H15ClF3NO3
Molecular Weight409.79 g/mol
Exact Mass409.07
IUPAC Name7-chloro-10-hydroxy-3-[4-(trifluoromethyl)phenyl]-3,4,4a,9a-tetrahydro-2H-acridine-1,9-dione
SMILESO=C1CC(c2ccc(C(F)(F)F)cc2)CC2C1C(=O)c1cc(Cl)ccc1N2O
InChIInChI=1S/C20H15ClF3NO3/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/h1-6,9,11,16,18,28H,7-8H2
InChIKeyMGPRWPRKOWIGJM-UHFFFAOYSA-N
XLogP4.88
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.79
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 7-chloro-10-hydroxy-3-[4-(trifluoromethyl)phenyl]-3,4,4a,9a-tetrahydro-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 7-chloro-10-hydroxy-3-[4-(trifluoromethyl)phenyl]-3,4,4a,9a-tetrahydro-2H-acridine-1,9-dione?
The IUPAC name of 7-chloro-10-hydroxy-3-[4-(trifluoromethyl)phenyl]-3,4,4a,9a-tetrahydro-2H-acridine-1,9-dione (CID 44581348) is 7-chloro-10-hydroxy-3-[4-(trifluoromethyl)phenyl]-3,4,4a,9a-tetrahydro-2H-acridine-1,9-dione.
What is the SMILES notation for 7-chloro-10-hydroxy-3-[4-(trifluoromethyl)phenyl]-3,4,4a,9a-tetrahydro-2H-acridine-1,9-dione?
The canonical SMILES for 7-chloro-10-hydroxy-3-[4-(trifluoromethyl)phenyl]-3,4,4a,9a-tetrahydro-2H-acridine-1,9-dione is O=C1CC(c2ccc(C(F)(F)F)cc2)CC2C1C(=O)c1cc(Cl)ccc1N2O.
What is the InChIKey of 7-chloro-10-hydroxy-3-[4-(trifluoromethyl)phenyl]-3,4,4a,9a-tetrahydro-2H-acridine-1,9-dione?
The InChIKey is MGPRWPRKOWIGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3NO3/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/h1-6,9,11,16,18,28H,7-8H2.
What are the key properties of 7-chloro-10-hydroxy-3-[4-(trifluoromethyl)phenyl]-3,4,4a,9a-tetrahydro-2H-acridine-1,9-dione?
7-chloro-10-hydroxy-3-[4-(trifluoromethyl)phenyl]-3,4,4a,9a-tetrahydro-2H-acridine-1,9-dione has a molecular weight of 409.79 g/mol, XLogP of 4.88, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-10-hydroxy-3-[4-(trifluoromethyl)phenyl]-3,4,4a,9a-tetrahydro-2H-acridine-1,9-dione is sourced from PubChem (CID 44581348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).