6-chloro-8-[1-[[2-(2,6-difluorophenyl)acetyl]amino]ethyl]-2-oxo-1H-quinoline-3-carboxylic acid

C20H15ClF2N2O4 — CID 71077318

IUPAC6-chloro-8-[1-[[2-(2,6-difluorophenyl)acetyl]amino]ethyl]-2-oxo-1H-quinoline-3-carboxylic acid
SMILESCC(NC(=O)Cc1c(F)cccc1F)c1cc(Cl)cc2cc(C(=O)O)c(=O)[nH]c12
InChIInChI=1S/C20H15ClF2N2O4/c1-9(24-17(26)8-13-15(22)3-2-4-16(13)23)12-7-11(21)5-10-6-14(20(28)29)19(27)25-18(10)12/h2-7,9H,8H2,1H3,(H,24,26)(H,25,27)(H,28,29)
InChIKeyPIZNRGCSZKNFHT-UHFFFAOYSA-N
MW420.80 g/mol
LogP3.58
Rot. Bonds5

About 6-chloro-8-[1-[[2-(2,6-difluorophenyl)acetyl]amino]ethyl]-2-oxo-1H-quinoline-3-carboxylic acid

6-chloro-8-[1-[[2-(2,6-difluorophenyl)acetyl]amino]ethyl]-2-oxo-1H-quinoline-3-carboxylic acid (PubChem CID 71077318) has the molecular formula C20H15ClF2N2O4 and a molecular weight of 420.80 g/mol. Its IUPAC name is 6-chloro-8-[1-[[2-(2,6-difluorophenyl)acetyl]amino]ethyl]-2-oxo-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-8-[1-[[2-(2,6-difluorophenyl)acetyl]amino]ethyl]-2-oxo-1H-quinoline-3-carboxylic acid
PubChem CID71077318
Molecular FormulaC20H15ClF2N2O4
Molecular Weight420.80 g/mol
Exact Mass420.07
IUPAC Name6-chloro-8-[1-[[2-(2,6-difluorophenyl)acetyl]amino]ethyl]-2-oxo-1H-quinoline-3-carboxylic acid
SMILESCC(NC(=O)Cc1c(F)cccc1F)c1cc(Cl)cc2cc(C(=O)O)c(=O)[nH]c12
InChIInChI=1S/C20H15ClF2N2O4/c1-9(24-17(26)8-13-15(22)3-2-4-16(13)23)12-7-11(21)5-10-6-14(20(28)29)19(27)25-18(10)12/h2-7,9H,8H2,1H3,(H,24,26)(H,25,27)(H,28,29)
InChIKeyPIZNRGCSZKNFHT-UHFFFAOYSA-N
XLogP3.58
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.80
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-[1-[[2-(2,6-difluorophenyl)acetyl]amino]ethyl]-2-oxo-1H-quinoline-3-carboxylic acid?
The IUPAC name of 6-chloro-8-[1-[[2-(2,6-difluorophenyl)acetyl]amino]ethyl]-2-oxo-1H-quinoline-3-carboxylic acid (CID 71077318) is 6-chloro-8-[1-[[2-(2,6-difluorophenyl)acetyl]amino]ethyl]-2-oxo-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 6-chloro-8-[1-[[2-(2,6-difluorophenyl)acetyl]amino]ethyl]-2-oxo-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 6-chloro-8-[1-[[2-(2,6-difluorophenyl)acetyl]amino]ethyl]-2-oxo-1H-quinoline-3-carboxylic acid is CC(NC(=O)Cc1c(F)cccc1F)c1cc(Cl)cc2cc(C(=O)O)c(=O)[nH]c12.
What is the InChIKey of 6-chloro-8-[1-[[2-(2,6-difluorophenyl)acetyl]amino]ethyl]-2-oxo-1H-quinoline-3-carboxylic acid?
The InChIKey is PIZNRGCSZKNFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF2N2O4/c1-9(24-17(26)8-13-15(22)3-2-4-16(13)23)12-7-11(21)5-10-6-14(20(28)29)19(27)25-18(10)12/h2-7,9H,8H2,1H3,(H,24,26)(H,25,27)(H,28,29).
What are the key properties of 6-chloro-8-[1-[[2-(2,6-difluorophenyl)acetyl]amino]ethyl]-2-oxo-1H-quinoline-3-carboxylic acid?
6-chloro-8-[1-[[2-(2,6-difluorophenyl)acetyl]amino]ethyl]-2-oxo-1H-quinoline-3-carboxylic acid has a molecular weight of 420.80 g/mol, XLogP of 3.58, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-[1-[[2-(2,6-difluorophenyl)acetyl]amino]ethyl]-2-oxo-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 71077318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).