(2,3,6-trifluorophenyl) 1,4,6-trimethoxy-10-methyl-9H-acridine-9-carboxylate

C24H20F3NO5 — CID 10161610

IUPAC(2,3,6-trifluorophenyl) 1,4,6-trimethoxy-10-methyl-9H-acridine-9-carboxylate
SMILESCOc1ccc2c(c1)N(C)c1c(OC)ccc(OC)c1C2C(=O)Oc1c(F)ccc(F)c1F
InChIInChI=1S/C24H20F3NO5/c1-28-16-11-12(30-2)5-6-13(16)19(20-17(31-3)9-10-18(32-4)22(20)28)24(29)33-23-15(26)8-7-14(25)21(23)27/h5-11,19H,1-4H3
InChIKeyMTKNDZVEJHRAEA-UHFFFAOYSA-N
MW459.42 g/mol
LogP4.95
Rot. Bonds5

About (2,3,6-trifluorophenyl) 1,4,6-trimethoxy-10-methyl-9H-acridine-9-carboxylate

(2,3,6-trifluorophenyl) 1,4,6-trimethoxy-10-methyl-9H-acridine-9-carboxylate (PubChem CID 10161610) has the molecular formula C24H20F3NO5 and a molecular weight of 459.42 g/mol. Its IUPAC name is (2,3,6-trifluorophenyl) 1,4,6-trimethoxy-10-methyl-9H-acridine-9-carboxylate.

Molecular Properties

Compound Name(2,3,6-trifluorophenyl) 1,4,6-trimethoxy-10-methyl-9H-acridine-9-carboxylate
PubChem CID10161610
Molecular FormulaC24H20F3NO5
Molecular Weight459.42 g/mol
Exact Mass459.13
IUPAC Name(2,3,6-trifluorophenyl) 1,4,6-trimethoxy-10-methyl-9H-acridine-9-carboxylate
SMILESCOc1ccc2c(c1)N(C)c1c(OC)ccc(OC)c1C2C(=O)Oc1c(F)ccc(F)c1F
InChIInChI=1S/C24H20F3NO5/c1-28-16-11-12(30-2)5-6-13(16)19(20-17(31-3)9-10-18(32-4)22(20)28)24(29)33-23-15(26)8-7-14(25)21(23)27/h5-11,19H,1-4H3
InChIKeyMTKNDZVEJHRAEA-UHFFFAOYSA-N
XLogP4.95
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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) 1,4,6-trimethoxy-10-methyl-9H-acridine-9-carboxylate?
The IUPAC name of (2,3,6-trifluorophenyl) 1,4,6-trimethoxy-10-methyl-9H-acridine-9-carboxylate (CID 10161610) is (2,3,6-trifluorophenyl) 1,4,6-trimethoxy-10-methyl-9H-acridine-9-carboxylate.
What is the SMILES notation for (2,3,6-trifluorophenyl) 1,4,6-trimethoxy-10-methyl-9H-acridine-9-carboxylate?
The canonical SMILES for (2,3,6-trifluorophenyl) 1,4,6-trimethoxy-10-methyl-9H-acridine-9-carboxylate is COc1ccc2c(c1)N(C)c1c(OC)ccc(OC)c1C2C(=O)Oc1c(F)ccc(F)c1F.
What is the InChIKey of (2,3,6-trifluorophenyl) 1,4,6-trimethoxy-10-methyl-9H-acridine-9-carboxylate?
The InChIKey is MTKNDZVEJHRAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3NO5/c1-28-16-11-12(30-2)5-6-13(16)19(20-17(31-3)9-10-18(32-4)22(20)28)24(29)33-23-15(26)8-7-14(25)21(23)27/h5-11,19H,1-4H3.
What are the key properties of (2,3,6-trifluorophenyl) 1,4,6-trimethoxy-10-methyl-9H-acridine-9-carboxylate?
(2,3,6-trifluorophenyl) 1,4,6-trimethoxy-10-methyl-9H-acridine-9-carboxylate has a molecular weight of 459.42 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,6-trifluorophenyl) 1,4,6-trimethoxy-10-methyl-9H-acridine-9-carboxylate is sourced from PubChem (CID 10161610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).