(2,3,6-trifluorophenyl) 1,6-dimethoxyacridine-9-carboxylate

C22H14F3NO4 — CID 10669412

IUPAC(2,3,6-trifluorophenyl) 1,6-dimethoxyacridine-9-carboxylate
SMILESCOc1ccc2c(C(=O)Oc3c(F)ccc(F)c3F)c3c(OC)cccc3nc2c1
InChIInChI=1S/C22H14F3NO4/c1-28-11-6-7-12-16(10-11)26-15-4-3-5-17(29-2)19(15)18(12)22(27)30-21-14(24)9-8-13(23)20(21)25/h3-10H,1-2H3
InChIKeyBPTHJNRDOMYZPT-UHFFFAOYSA-N
MW413.35 g/mol
LogP5.04
Rot. Bonds4

About (2,3,6-trifluorophenyl) 1,6-dimethoxyacridine-9-carboxylate

(2,3,6-trifluorophenyl) 1,6-dimethoxyacridine-9-carboxylate (PubChem CID 10669412) has the molecular formula C22H14F3NO4 and a molecular weight of 413.35 g/mol. Its IUPAC name is (2,3,6-trifluorophenyl) 1,6-dimethoxyacridine-9-carboxylate.

Molecular Properties

Compound Name(2,3,6-trifluorophenyl) 1,6-dimethoxyacridine-9-carboxylate
PubChem CID10669412
Molecular FormulaC22H14F3NO4
Molecular Weight413.35 g/mol
Exact Mass413.09
IUPAC Name(2,3,6-trifluorophenyl) 1,6-dimethoxyacridine-9-carboxylate
SMILESCOc1ccc2c(C(=O)Oc3c(F)ccc(F)c3F)c3c(OC)cccc3nc2c1
InChIInChI=1S/C22H14F3NO4/c1-28-11-6-7-12-16(10-11)26-15-4-3-5-17(29-2)19(15)18(12)22(27)30-21-14(24)9-8-13(23)20(21)25/h3-10H,1-2H3
InChIKeyBPTHJNRDOMYZPT-UHFFFAOYSA-N
XLogP5.04
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.35
LogP ≤ 55.04
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

(2,3,6-trifluorophenyl) 1,6-dimethoxy-4,10-dimethylacridin-10-ium-9-carboxylate
CID 10698670
6,9-dichloro-1-methoxyacridine
CID 54563555
phenyl 2,7-dimethoxyacridine-9-carboxylate
CID 19364944
1-(2,3-dimethoxyphenyl)acridine-9-carboxylic acid
CID 23057240
(4-methoxyphenyl) 2,6-difluoro-3-methylbenzoate
CID 91722355
10-fluoro-3-methoxy-11H-indolo[3,2-c]quinoline-6-carboxylic acid
CID 122181016
3,4-difluoro-2,7-dimethoxyquinoline
CID 90118253
[6-[tert-butyl(dimethyl)silyl]oxynaphthalen-1-yl] acridine-9-carboxylate
CID 18987972
(6-methoxynaphthalen-1-yl) acetate
CID 11424471
(4-chlorophenyl) acridine-9-carboxylate
CID 609870
(2,3,6-trifluorophenyl) 1,8-dimethoxy-10-methyl-9H-acridine-9-carboxylate
CID 174431862
(2-chlorophenyl) 2,4-dimethoxybenzoate
CID 2366254

Frequently Asked Questions

What is the IUPAC name of (2,3,6-trifluorophenyl) 1,6-dimethoxyacridine-9-carboxylate?
The IUPAC name of (2,3,6-trifluorophenyl) 1,6-dimethoxyacridine-9-carboxylate (CID 10669412) is (2,3,6-trifluorophenyl) 1,6-dimethoxyacridine-9-carboxylate.
What is the SMILES notation for (2,3,6-trifluorophenyl) 1,6-dimethoxyacridine-9-carboxylate?
The canonical SMILES for (2,3,6-trifluorophenyl) 1,6-dimethoxyacridine-9-carboxylate is COc1ccc2c(C(=O)Oc3c(F)ccc(F)c3F)c3c(OC)cccc3nc2c1.
What is the InChIKey of (2,3,6-trifluorophenyl) 1,6-dimethoxyacridine-9-carboxylate?
The InChIKey is BPTHJNRDOMYZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3NO4/c1-28-11-6-7-12-16(10-11)26-15-4-3-5-17(29-2)19(15)18(12)22(27)30-21-14(24)9-8-13(23)20(21)25/h3-10H,1-2H3.
What are the key properties of (2,3,6-trifluorophenyl) 1,6-dimethoxyacridine-9-carboxylate?
(2,3,6-trifluorophenyl) 1,6-dimethoxyacridine-9-carboxylate has a molecular weight of 413.35 g/mol, XLogP of 5.04, 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) 1,6-dimethoxyacridine-9-carboxylate is sourced from PubChem (CID 10669412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).