(2,3,6-trifluorophenyl) 1,6-dimethoxy-4,10-dimethylacridin-10-ium-9-carboxylate

C24H19F3NO4+ — CID 10698670

IUPAC(2,3,6-trifluorophenyl) 1,6-dimethoxy-4,10-dimethylacridin-10-ium-9-carboxylate
SMILESCOc1ccc2c(C(=O)Oc3c(F)ccc(F)c3F)c3c(OC)ccc(C)c3[n+](C)c2c1
InChIInChI=1S/C24H19F3NO4/c1-12-5-10-18(31-4)20-19(24(29)32-23-16(26)9-8-15(25)21(23)27)14-7-6-13(30-3)11-17(14)28(2)22(12)20/h5-11H,1-4H3/q+1
InChIKeyJVXMLBGOJFDHTP-UHFFFAOYSA-N
MW442.41 g/mol
LogP4.78
Rot. Bonds4

About (2,3,6-trifluorophenyl) 1,6-dimethoxy-4,10-dimethylacridin-10-ium-9-carboxylate

(2,3,6-trifluorophenyl) 1,6-dimethoxy-4,10-dimethylacridin-10-ium-9-carboxylate (PubChem CID 10698670) has the molecular formula C24H19F3NO4+ and a molecular weight of 442.41 g/mol. Its IUPAC name is (2,3,6-trifluorophenyl) 1,6-dimethoxy-4,10-dimethylacridin-10-ium-9-carboxylate.

Molecular Properties

Compound Name(2,3,6-trifluorophenyl) 1,6-dimethoxy-4,10-dimethylacridin-10-ium-9-carboxylate
PubChem CID10698670
Molecular FormulaC24H19F3NO4+
Molecular Weight442.41 g/mol
Exact Mass442.13
IUPAC Name(2,3,6-trifluorophenyl) 1,6-dimethoxy-4,10-dimethylacridin-10-ium-9-carboxylate
SMILESCOc1ccc2c(C(=O)Oc3c(F)ccc(F)c3F)c3c(OC)ccc(C)c3[n+](C)c2c1
InChIInChI=1S/C24H19F3NO4/c1-12-5-10-18(31-4)20-19(24(29)32-23-16(26)9-8-15(25)21(23)27)14-7-6-13(30-3)11-17(14)28(2)22(12)20/h5-11H,1-4H3/q+1
InChIKeyJVXMLBGOJFDHTP-UHFFFAOYSA-N
XLogP4.78
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.41
LogP ≤ 54.78
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,6-trifluorophenyl) 1,6-dimethoxy-4,10-dimethylacridin-10-ium-9-carboxylate?
The IUPAC name of (2,3,6-trifluorophenyl) 1,6-dimethoxy-4,10-dimethylacridin-10-ium-9-carboxylate (CID 10698670) is (2,3,6-trifluorophenyl) 1,6-dimethoxy-4,10-dimethylacridin-10-ium-9-carboxylate.
What is the SMILES notation for (2,3,6-trifluorophenyl) 1,6-dimethoxy-4,10-dimethylacridin-10-ium-9-carboxylate?
The canonical SMILES for (2,3,6-trifluorophenyl) 1,6-dimethoxy-4,10-dimethylacridin-10-ium-9-carboxylate is COc1ccc2c(C(=O)Oc3c(F)ccc(F)c3F)c3c(OC)ccc(C)c3[n+](C)c2c1.
What is the InChIKey of (2,3,6-trifluorophenyl) 1,6-dimethoxy-4,10-dimethylacridin-10-ium-9-carboxylate?
The InChIKey is JVXMLBGOJFDHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3NO4/c1-12-5-10-18(31-4)20-19(24(29)32-23-16(26)9-8-15(25)21(23)27)14-7-6-13(30-3)11-17(14)28(2)22(12)20/h5-11H,1-4H3/q+1.
What are the key properties of (2,3,6-trifluorophenyl) 1,6-dimethoxy-4,10-dimethylacridin-10-ium-9-carboxylate?
(2,3,6-trifluorophenyl) 1,6-dimethoxy-4,10-dimethylacridin-10-ium-9-carboxylate has a molecular weight of 442.41 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,6-trifluorophenyl) 1,6-dimethoxy-4,10-dimethylacridin-10-ium-9-carboxylate is sourced from PubChem (CID 10698670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).