2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-5,6,7,8-tetrahydroquinolin-1-yl]acetic acid

C19H19F2NO3 — CID 23614309

IUPAC2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-5,6,7,8-tetrahydroquinolin-1-yl]acetic acid
SMILESO=C(O)Cn1c(CCc2cccc(F)c2F)cc(=O)c2c1CCCC2
InChIInChI=1S/C19H19F2NO3/c20-15-6-3-4-12(19(15)21)8-9-13-10-17(23)14-5-1-2-7-16(14)22(13)11-18(24)25/h3-4,6,10H,1-2,5,7-9,11H2,(H,24,25)
InChIKeyHXBWQCUSARPEJJ-UHFFFAOYSA-N
MW347.36 g/mol
LogP2.88
Rot. Bonds5

About 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-5,6,7,8-tetrahydroquinolin-1-yl]acetic acid

2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-5,6,7,8-tetrahydroquinolin-1-yl]acetic acid (PubChem CID 23614309) has the molecular formula C19H19F2NO3 and a molecular weight of 347.36 g/mol. Its IUPAC name is 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-5,6,7,8-tetrahydroquinolin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-5,6,7,8-tetrahydroquinolin-1-yl]acetic acid
PubChem CID23614309
Molecular FormulaC19H19F2NO3
Molecular Weight347.36 g/mol
Exact Mass347.13
IUPAC Name2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-5,6,7,8-tetrahydroquinolin-1-yl]acetic acid
SMILESO=C(O)Cn1c(CCc2cccc(F)c2F)cc(=O)c2c1CCCC2
InChIInChI=1S/C19H19F2NO3/c20-15-6-3-4-12(19(15)21)8-9-13-10-17(23)14-5-1-2-7-16(14)22(13)11-18(24)25/h3-4,6,10H,1-2,5,7-9,11H2,(H,24,25)
InChIKeyHXBWQCUSARPEJJ-UHFFFAOYSA-N
XLogP2.88
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-5,6,7,8-tetrahydroquinolin-1-yl]acetic acid?
The IUPAC name of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-5,6,7,8-tetrahydroquinolin-1-yl]acetic acid (CID 23614309) is 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-5,6,7,8-tetrahydroquinolin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-5,6,7,8-tetrahydroquinolin-1-yl]acetic acid?
The canonical SMILES for 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-5,6,7,8-tetrahydroquinolin-1-yl]acetic acid is O=C(O)Cn1c(CCc2cccc(F)c2F)cc(=O)c2c1CCCC2.
What is the InChIKey of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-5,6,7,8-tetrahydroquinolin-1-yl]acetic acid?
The InChIKey is HXBWQCUSARPEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2NO3/c20-15-6-3-4-12(19(15)21)8-9-13-10-17(23)14-5-1-2-7-16(14)22(13)11-18(24)25/h3-4,6,10H,1-2,5,7-9,11H2,(H,24,25).
What are the key properties of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-5,6,7,8-tetrahydroquinolin-1-yl]acetic acid?
2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-5,6,7,8-tetrahydroquinolin-1-yl]acetic acid has a molecular weight of 347.36 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-5,6,7,8-tetrahydroquinolin-1-yl]acetic acid is sourced from PubChem (CID 23614309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).