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

C22H16F3NO3 — CID 22476883

IUPAC(2,3,6-trifluorophenyl) 3-methoxy-10-methyl-1H-acridine-9-carboxylate
SMILESCOC1=CCC2=C(C(=O)Oc3c(F)ccc(F)c3F)c3ccccc3N(C)C2=C1
InChIInChI=1S/C22H16F3NO3/c1-26-17-6-4-3-5-13(17)19(14-8-7-12(28-2)11-18(14)26)22(27)29-21-16(24)10-9-15(23)20(21)25/h3-7,9-11H,8H2,1-2H3
InChIKeyIQNNPLHEURIWLG-UHFFFAOYSA-N
MW399.37 g/mol
LogP4.73
Rot. Bonds3

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

(2,3,6-trifluorophenyl) 3-methoxy-10-methyl-1H-acridine-9-carboxylate (PubChem CID 22476883) has the molecular formula C22H16F3NO3 and a molecular weight of 399.37 g/mol. Its IUPAC name is (2,3,6-trifluorophenyl) 3-methoxy-10-methyl-1H-acridine-9-carboxylate.

Molecular Properties

Compound Name(2,3,6-trifluorophenyl) 3-methoxy-10-methyl-1H-acridine-9-carboxylate
PubChem CID22476883
Molecular FormulaC22H16F3NO3
Molecular Weight399.37 g/mol
Exact Mass399.11
IUPAC Name(2,3,6-trifluorophenyl) 3-methoxy-10-methyl-1H-acridine-9-carboxylate
SMILESCOC1=CCC2=C(C(=O)Oc3c(F)ccc(F)c3F)c3ccccc3N(C)C2=C1
InChIInChI=1S/C22H16F3NO3/c1-26-17-6-4-3-5-13(17)19(14-8-7-12(28-2)11-18(14)26)22(27)29-21-16(24)10-9-15(23)20(21)25/h3-7,9-11H,8H2,1-2H3
InChIKeyIQNNPLHEURIWLG-UHFFFAOYSA-N
XLogP4.73
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-(Diethylamino)-3-phenyl-2H-chromen-2-one
CID 688943
[1-[(3-Methoxyphenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate
CID 45484205
[1-[(4-Fluorophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate
CID 45484211
(1-Benzyl-2,2,4-trimethylquinolin-6-yl) benzoate
CID 45484216
(1-Benzyl-2,2,4-trimethylquinolin-6-yl) 2-phenylacetate
CID 45484224
(1-Benzyl-2,2,4-trimethylquinolin-6-yl) 2,2-dimethylpropanoate
CID 45484233
(1-Benzyl-2,2,4-trimethylquinolin-6-yl) octanoate
CID 45484247
(1-Benzyl-2,2,4-trimethylquinolin-6-yl) cyclohexanecarboxylate
CID 45484260
(1-Benzyl-2,2,4-trimethylquinolin-6-yl) acetate
CID 45484272
[2,2,4-Trimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl] acetate
CID 45484282
[1-[(3,4-Difluorophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate
CID 53321338
3-[4-(Dimethylamino)phenyl]chromen-2-one
CID 54580332

Frequently Asked Questions

What is the IUPAC name of (2,3,6-trifluorophenyl) 3-methoxy-10-methyl-1H-acridine-9-carboxylate?
The IUPAC name of (2,3,6-trifluorophenyl) 3-methoxy-10-methyl-1H-acridine-9-carboxylate (CID 22476883) is (2,3,6-trifluorophenyl) 3-methoxy-10-methyl-1H-acridine-9-carboxylate.
What is the SMILES notation for (2,3,6-trifluorophenyl) 3-methoxy-10-methyl-1H-acridine-9-carboxylate?
The canonical SMILES for (2,3,6-trifluorophenyl) 3-methoxy-10-methyl-1H-acridine-9-carboxylate is COC1=CCC2=C(C(=O)Oc3c(F)ccc(F)c3F)c3ccccc3N(C)C2=C1.
What is the InChIKey of (2,3,6-trifluorophenyl) 3-methoxy-10-methyl-1H-acridine-9-carboxylate?
The InChIKey is IQNNPLHEURIWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3NO3/c1-26-17-6-4-3-5-13(17)19(14-8-7-12(28-2)11-18(14)26)22(27)29-21-16(24)10-9-15(23)20(21)25/h3-7,9-11H,8H2,1-2H3.
What are the key properties of (2,3,6-trifluorophenyl) 3-methoxy-10-methyl-1H-acridine-9-carboxylate?
(2,3,6-trifluorophenyl) 3-methoxy-10-methyl-1H-acridine-9-carboxylate has a molecular weight of 399.37 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,6-trifluorophenyl) 3-methoxy-10-methyl-1H-acridine-9-carboxylate is sourced from PubChem (CID 22476883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).