2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid

C27H20F3N3O4 — CID 70645777

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc4c(c3)OCCO4)c(N3CCCc4cc(C(F)(F)F)ccc43)nc2c1
InChIInChI=1S/C27H20F3N3O4/c28-27(29,30)18-5-7-21-15(12-18)2-1-9-33(21)25-24(16-4-8-22-23(14-16)37-11-10-36-22)31-19-6-3-17(26(34)35)13-20(19)32-25/h3-8,12-14H,1-2,9-11H2,(H,34,35)
InChIKeyYQBLUIQPRANRGQ-UHFFFAOYSA-N
MW507.47 g/mol
LogP5.87
Rot. Bonds3

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid (PubChem CID 70645777) has the molecular formula C27H20F3N3O4 and a molecular weight of 507.47 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid
PubChem CID70645777
Molecular FormulaC27H20F3N3O4
Molecular Weight507.47 g/mol
Exact Mass507.14
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc4c(c3)OCCO4)c(N3CCCc4cc(C(F)(F)F)ccc43)nc2c1
InChIInChI=1S/C27H20F3N3O4/c28-27(29,30)18-5-7-21-15(12-18)2-1-9-33(21)25-24(16-4-8-22-23(14-16)37-11-10-36-22)31-19-6-3-17(26(34)35)13-20(19)32-25/h3-8,12-14H,1-2,9-11H2,(H,34,35)
InChIKeyYQBLUIQPRANRGQ-UHFFFAOYSA-N
XLogP5.87
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.47
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid (CID 70645777) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid is O=C(O)c1ccc2nc(-c3ccc4c(c3)OCCO4)c(N3CCCc4cc(C(F)(F)F)ccc43)nc2c1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid?
The InChIKey is YQBLUIQPRANRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N3O4/c28-27(29,30)18-5-7-21-15(12-18)2-1-9-33(21)25-24(16-4-8-22-23(14-16)37-11-10-36-22)31-19-6-3-17(26(34)35)13-20(19)32-25/h3-8,12-14H,1-2,9-11H2,(H,34,35).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid has a molecular weight of 507.47 g/mol, XLogP of 5.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid is sourced from PubChem (CID 70645777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).