(2,3,6-trifluorophenyl) 1,8-dimethoxy-10-methyl-9H-acridine-9-carboxylate

C23H18F3NO4 — CID 174431862

IUPAC(2,3,6-trifluorophenyl) 1,8-dimethoxy-10-methyl-9H-acridine-9-carboxylate
SMILESCOc1cccc2c1C(C(=O)Oc1c(F)ccc(F)c1F)c1c(OC)cccc1N2C
InChIInChI=1S/C23H18F3NO4/c1-27-14-6-4-8-16(29-2)18(14)20(19-15(27)7-5-9-17(19)30-3)23(28)31-22-13(25)11-10-12(24)21(22)26/h4-11,20H,1-3H3
InChIKeyXWYBPZOIUZHEPD-UHFFFAOYSA-N
MW429.39 g/mol
LogP4.94
Rot. Bonds4

About (2,3,6-trifluorophenyl) 1,8-dimethoxy-10-methyl-9H-acridine-9-carboxylate

(2,3,6-trifluorophenyl) 1,8-dimethoxy-10-methyl-9H-acridine-9-carboxylate (PubChem CID 174431862) has the molecular formula C23H18F3NO4 and a molecular weight of 429.39 g/mol. Its IUPAC name is (2,3,6-trifluorophenyl) 1,8-dimethoxy-10-methyl-9H-acridine-9-carboxylate.

Molecular Properties

Compound Name(2,3,6-trifluorophenyl) 1,8-dimethoxy-10-methyl-9H-acridine-9-carboxylate
PubChem CID174431862
Molecular FormulaC23H18F3NO4
Molecular Weight429.39 g/mol
Exact Mass429.12
IUPAC Name(2,3,6-trifluorophenyl) 1,8-dimethoxy-10-methyl-9H-acridine-9-carboxylate
SMILESCOc1cccc2c1C(C(=O)Oc1c(F)ccc(F)c1F)c1c(OC)cccc1N2C
InChIInChI=1S/C23H18F3NO4/c1-27-14-6-4-8-16(29-2)18(14)20(19-15(27)7-5-9-17(19)30-3)23(28)31-22-13(25)11-10-12(24)21(22)26/h4-11,20H,1-3H3
InChIKeyXWYBPZOIUZHEPD-UHFFFAOYSA-N
XLogP4.94
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.39
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,6-trifluorophenyl) 1,8-dimethoxy-10-methyl-9H-acridine-9-carboxylate?
The IUPAC name of (2,3,6-trifluorophenyl) 1,8-dimethoxy-10-methyl-9H-acridine-9-carboxylate (CID 174431862) is (2,3,6-trifluorophenyl) 1,8-dimethoxy-10-methyl-9H-acridine-9-carboxylate.
What is the SMILES notation for (2,3,6-trifluorophenyl) 1,8-dimethoxy-10-methyl-9H-acridine-9-carboxylate?
The canonical SMILES for (2,3,6-trifluorophenyl) 1,8-dimethoxy-10-methyl-9H-acridine-9-carboxylate is COc1cccc2c1C(C(=O)Oc1c(F)ccc(F)c1F)c1c(OC)cccc1N2C.
What is the InChIKey of (2,3,6-trifluorophenyl) 1,8-dimethoxy-10-methyl-9H-acridine-9-carboxylate?
The InChIKey is XWYBPZOIUZHEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3NO4/c1-27-14-6-4-8-16(29-2)18(14)20(19-15(27)7-5-9-17(19)30-3)23(28)31-22-13(25)11-10-12(24)21(22)26/h4-11,20H,1-3H3.
What are the key properties of (2,3,6-trifluorophenyl) 1,8-dimethoxy-10-methyl-9H-acridine-9-carboxylate?
(2,3,6-trifluorophenyl) 1,8-dimethoxy-10-methyl-9H-acridine-9-carboxylate has a molecular weight of 429.39 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,6-trifluorophenyl) 1,8-dimethoxy-10-methyl-9H-acridine-9-carboxylate is sourced from PubChem (CID 174431862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).