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

C21H15F2NO4 — CID 126750948

IUPAC5-(difluoromethoxy)-8-methyl-2-(2-methyl-1-benzofuran-3-yl)quinoline-4-carboxylic acid
SMILESCc1oc2ccccc2c1-c1cc(C(=O)O)c2c(OC(F)F)ccc(C)c2n1
InChIInChI=1S/C21H15F2NO4/c1-10-7-8-16(28-21(22)23)18-13(20(25)26)9-14(24-19(10)18)17-11(2)27-15-6-4-3-5-12(15)17/h3-9,21H,1-2H3,(H,25,26)
InChIKeyYVJACVTXNUEDSM-UHFFFAOYSA-N
MW383.35 g/mol
LogP5.56
Rot. Bonds4

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

5-(difluoromethoxy)-8-methyl-2-(2-methyl-1-benzofuran-3-yl)quinoline-4-carboxylic acid (PubChem CID 126750948) has the molecular formula C21H15F2NO4 and a molecular weight of 383.35 g/mol. Its IUPAC name is 5-(difluoromethoxy)-8-methyl-2-(2-methyl-1-benzofuran-3-yl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name5-(difluoromethoxy)-8-methyl-2-(2-methyl-1-benzofuran-3-yl)quinoline-4-carboxylic acid
PubChem CID126750948
Molecular FormulaC21H15F2NO4
Molecular Weight383.35 g/mol
Exact Mass383.10
IUPAC Name5-(difluoromethoxy)-8-methyl-2-(2-methyl-1-benzofuran-3-yl)quinoline-4-carboxylic acid
SMILESCc1oc2ccccc2c1-c1cc(C(=O)O)c2c(OC(F)F)ccc(C)c2n1
InChIInChI=1S/C21H15F2NO4/c1-10-7-8-16(28-21(22)23)18-13(20(25)26)9-14(24-19(10)18)17-11(2)27-15-6-4-3-5-12(15)17/h3-9,21H,1-2H3,(H,25,26)
InChIKeyYVJACVTXNUEDSM-UHFFFAOYSA-N
XLogP5.56
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.35
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethoxy)-8-methyl-2-(2-methyl-1-benzofuran-3-yl)quinoline-4-carboxylic acid?
The IUPAC name of 5-(difluoromethoxy)-8-methyl-2-(2-methyl-1-benzofuran-3-yl)quinoline-4-carboxylic acid (CID 126750948) is 5-(difluoromethoxy)-8-methyl-2-(2-methyl-1-benzofuran-3-yl)quinoline-4-carboxylic acid.
What is the SMILES notation for 5-(difluoromethoxy)-8-methyl-2-(2-methyl-1-benzofuran-3-yl)quinoline-4-carboxylic acid?
The canonical SMILES for 5-(difluoromethoxy)-8-methyl-2-(2-methyl-1-benzofuran-3-yl)quinoline-4-carboxylic acid is Cc1oc2ccccc2c1-c1cc(C(=O)O)c2c(OC(F)F)ccc(C)c2n1.
What is the InChIKey of 5-(difluoromethoxy)-8-methyl-2-(2-methyl-1-benzofuran-3-yl)quinoline-4-carboxylic acid?
The InChIKey is YVJACVTXNUEDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2NO4/c1-10-7-8-16(28-21(22)23)18-13(20(25)26)9-14(24-19(10)18)17-11(2)27-15-6-4-3-5-12(15)17/h3-9,21H,1-2H3,(H,25,26).
What are the key properties of 5-(difluoromethoxy)-8-methyl-2-(2-methyl-1-benzofuran-3-yl)quinoline-4-carboxylic acid?
5-(difluoromethoxy)-8-methyl-2-(2-methyl-1-benzofuran-3-yl)quinoline-4-carboxylic acid has a molecular weight of 383.35 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethoxy)-8-methyl-2-(2-methyl-1-benzofuran-3-yl)quinoline-4-carboxylic acid is sourced from PubChem (CID 126750948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).