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

C22H16F3NO3 — CID 70189652

IUPAC(2,3,6-trifluorophenyl) 2-methoxy-10-methyl-9H-acridine-9-carboxylate
SMILESCOc1ccc2c(c1)C(C(=O)Oc1c(F)ccc(F)c1F)c1ccccc1N2C
InChIInChI=1S/C22H16F3NO3/c1-26-17-6-4-3-5-13(17)19(14-11-12(28-2)7-10-18(14)26)22(27)29-21-16(24)9-8-15(23)20(21)25/h3-11,19H,1-2H3
InChIKeyVOIGOZVLBHGVAC-UHFFFAOYSA-N
MW399.37 g/mol
LogP4.93
Rot. Bonds3

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

(2,3,6-trifluorophenyl) 2-methoxy-10-methyl-9H-acridine-9-carboxylate (PubChem CID 70189652) has the molecular formula C22H16F3NO3 and a molecular weight of 399.37 g/mol. Its IUPAC name is (2,3,6-trifluorophenyl) 2-methoxy-10-methyl-9H-acridine-9-carboxylate.

Molecular Properties

Compound Name(2,3,6-trifluorophenyl) 2-methoxy-10-methyl-9H-acridine-9-carboxylate
PubChem CID70189652
Molecular FormulaC22H16F3NO3
Molecular Weight399.37 g/mol
Exact Mass399.11
IUPAC Name(2,3,6-trifluorophenyl) 2-methoxy-10-methyl-9H-acridine-9-carboxylate
SMILESCOc1ccc2c(c1)C(C(=O)Oc1c(F)ccc(F)c1F)c1ccccc1N2C
InChIInChI=1S/C22H16F3NO3/c1-26-17-6-4-3-5-13(17)19(14-11-12(28-2)7-10-18(14)26)22(27)29-21-16(24)9-8-15(23)20(21)25/h3-11,19H,1-2H3
InChIKeyVOIGOZVLBHGVAC-UHFFFAOYSA-N
XLogP4.93
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 ≤ 54.93
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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Frequently Asked Questions

What is the IUPAC name of (2,3,6-trifluorophenyl) 2-methoxy-10-methyl-9H-acridine-9-carboxylate?
The IUPAC name of (2,3,6-trifluorophenyl) 2-methoxy-10-methyl-9H-acridine-9-carboxylate (CID 70189652) is (2,3,6-trifluorophenyl) 2-methoxy-10-methyl-9H-acridine-9-carboxylate.
What is the SMILES notation for (2,3,6-trifluorophenyl) 2-methoxy-10-methyl-9H-acridine-9-carboxylate?
The canonical SMILES for (2,3,6-trifluorophenyl) 2-methoxy-10-methyl-9H-acridine-9-carboxylate is COc1ccc2c(c1)C(C(=O)Oc1c(F)ccc(F)c1F)c1ccccc1N2C.
What is the InChIKey of (2,3,6-trifluorophenyl) 2-methoxy-10-methyl-9H-acridine-9-carboxylate?
The InChIKey is VOIGOZVLBHGVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3NO3/c1-26-17-6-4-3-5-13(17)19(14-11-12(28-2)7-10-18(14)26)22(27)29-21-16(24)9-8-15(23)20(21)25/h3-11,19H,1-2H3.
What are the key properties of (2,3,6-trifluorophenyl) 2-methoxy-10-methyl-9H-acridine-9-carboxylate?
(2,3,6-trifluorophenyl) 2-methoxy-10-methyl-9H-acridine-9-carboxylate has a molecular weight of 399.37 g/mol, XLogP of 4.93, 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) 2-methoxy-10-methyl-9H-acridine-9-carboxylate is sourced from PubChem (CID 70189652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).