5-(2,2-difluoroethoxy)-8-methyl-2-(2-methyl-1-benzofuran-3-yl)quinoline-4-carboxylic acid

C22H17F2NO4 — CID 126750965

IUPAC5-(2,2-difluoroethoxy)-8-methyl-2-(2-methyl-1-benzofuran-3-yl)quinoline-4-carboxylic acid
SMILESCc1oc2ccccc2c1-c1cc(C(=O)O)c2c(OCC(F)F)ccc(C)c2n1
InChIInChI=1S/C22H17F2NO4/c1-11-7-8-17(28-10-18(23)24)20-14(22(26)27)9-15(25-21(11)20)19-12(2)29-16-6-4-3-5-13(16)19/h3-9,18H,10H2,1-2H3,(H,26,27)
InChIKeyCVJGLQQICWLCAE-UHFFFAOYSA-N
MW397.38 g/mol
LogP5.61
Rot. Bonds5

About 5-(2,2-difluoroethoxy)-8-methyl-2-(2-methyl-1-benzofuran-3-yl)quinoline-4-carboxylic acid

5-(2,2-difluoroethoxy)-8-methyl-2-(2-methyl-1-benzofuran-3-yl)quinoline-4-carboxylic acid (PubChem CID 126750965) has the molecular formula C22H17F2NO4 and a molecular weight of 397.38 g/mol. Its IUPAC name is 5-(2,2-difluoroethoxy)-8-methyl-2-(2-methyl-1-benzofuran-3-yl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name5-(2,2-difluoroethoxy)-8-methyl-2-(2-methyl-1-benzofuran-3-yl)quinoline-4-carboxylic acid
PubChem CID126750965
Molecular FormulaC22H17F2NO4
Molecular Weight397.38 g/mol
Exact Mass397.11
IUPAC Name5-(2,2-difluoroethoxy)-8-methyl-2-(2-methyl-1-benzofuran-3-yl)quinoline-4-carboxylic acid
SMILESCc1oc2ccccc2c1-c1cc(C(=O)O)c2c(OCC(F)F)ccc(C)c2n1
InChIInChI=1S/C22H17F2NO4/c1-11-7-8-17(28-10-18(23)24)20-14(22(26)27)9-15(25-21(11)20)19-12(2)29-16-6-4-3-5-13(16)19/h3-9,18H,10H2,1-2H3,(H,26,27)
InChIKeyCVJGLQQICWLCAE-UHFFFAOYSA-N
XLogP5.61
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.38
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-difluoroethoxy)-8-methyl-2-(2-methyl-1-benzofuran-3-yl)quinoline-4-carboxylic acid?
The IUPAC name of 5-(2,2-difluoroethoxy)-8-methyl-2-(2-methyl-1-benzofuran-3-yl)quinoline-4-carboxylic acid (CID 126750965) is 5-(2,2-difluoroethoxy)-8-methyl-2-(2-methyl-1-benzofuran-3-yl)quinoline-4-carboxylic acid.
What is the SMILES notation for 5-(2,2-difluoroethoxy)-8-methyl-2-(2-methyl-1-benzofuran-3-yl)quinoline-4-carboxylic acid?
The canonical SMILES for 5-(2,2-difluoroethoxy)-8-methyl-2-(2-methyl-1-benzofuran-3-yl)quinoline-4-carboxylic acid is Cc1oc2ccccc2c1-c1cc(C(=O)O)c2c(OCC(F)F)ccc(C)c2n1.
What is the InChIKey of 5-(2,2-difluoroethoxy)-8-methyl-2-(2-methyl-1-benzofuran-3-yl)quinoline-4-carboxylic acid?
The InChIKey is CVJGLQQICWLCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2NO4/c1-11-7-8-17(28-10-18(23)24)20-14(22(26)27)9-15(25-21(11)20)19-12(2)29-16-6-4-3-5-13(16)19/h3-9,18H,10H2,1-2H3,(H,26,27).
What are the key properties of 5-(2,2-difluoroethoxy)-8-methyl-2-(2-methyl-1-benzofuran-3-yl)quinoline-4-carboxylic acid?
5-(2,2-difluoroethoxy)-8-methyl-2-(2-methyl-1-benzofuran-3-yl)quinoline-4-carboxylic acid has a molecular weight of 397.38 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-difluoroethoxy)-8-methyl-2-(2-methyl-1-benzofuran-3-yl)quinoline-4-carboxylic acid is sourced from PubChem (CID 126750965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).