2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(6-formyl-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid

C26H17F2N3O5 — CID 135214049

IUPAC2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(6-formyl-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid
SMILESO=Cc1ccc2c(c1)CCCN2c1nc2cc(C(=O)O)ccc2nc1-c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C26H17F2N3O5/c27-26(28)35-21-8-5-16(12-22(21)36-26)23-24(30-19-11-17(25(33)34)4-6-18(19)29-23)31-9-1-2-15-10-14(13-32)3-7-20(15)31/h3-8,10-13H,1-2,9H2,(H,33,34)
InChIKeyNWMJVSIAZBZEGO-UHFFFAOYSA-N
MW489.43 g/mol
LogP5.21
Rot. Bonds4

About 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(6-formyl-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid

2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(6-formyl-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid (PubChem CID 135214049) has the molecular formula C26H17F2N3O5 and a molecular weight of 489.43 g/mol. Its IUPAC name is 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(6-formyl-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(6-formyl-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid
PubChem CID135214049
Molecular FormulaC26H17F2N3O5
Molecular Weight489.43 g/mol
Exact Mass489.11
IUPAC Name2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(6-formyl-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid
SMILESO=Cc1ccc2c(c1)CCCN2c1nc2cc(C(=O)O)ccc2nc1-c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C26H17F2N3O5/c27-26(28)35-21-8-5-16(12-22(21)36-26)23-24(30-19-11-17(25(33)34)4-6-18(19)29-23)31-9-1-2-15-10-14(13-32)3-7-20(15)31/h3-8,10-13H,1-2,9H2,(H,33,34)
InChIKeyNWMJVSIAZBZEGO-UHFFFAOYSA-N
XLogP5.21
TPSA101.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.43
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(6-formyl-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid?
The IUPAC name of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(6-formyl-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid (CID 135214049) is 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(6-formyl-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid.
What is the SMILES notation for 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(6-formyl-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid?
The canonical SMILES for 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(6-formyl-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid is O=Cc1ccc2c(c1)CCCN2c1nc2cc(C(=O)O)ccc2nc1-c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(6-formyl-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid?
The InChIKey is NWMJVSIAZBZEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F2N3O5/c27-26(28)35-21-8-5-16(12-22(21)36-26)23-24(30-19-11-17(25(33)34)4-6-18(19)29-23)31-9-1-2-15-10-14(13-32)3-7-20(15)31/h3-8,10-13H,1-2,9H2,(H,33,34).
What are the key properties of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(6-formyl-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid?
2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(6-formyl-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid has a molecular weight of 489.43 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(6-formyl-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid is sourced from PubChem (CID 135214049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).