2-[[1-[2-(1,1-diphenylethylsulfinyl)ethyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid

C27H29NO4S — CID 22449006

IUPAC2-[[1-[2-(1,1-diphenylethylsulfinyl)ethyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid
SMILESCC(c1ccccc1)(c1ccccc1)S(=O)CCN1CCCc2c(OCC(=O)O)cccc21
InChIInChI=1S/C27H29NO4S/c1-27(21-10-4-2-5-11-21,22-12-6-3-7-13-22)33(31)19-18-28-17-9-14-23-24(28)15-8-16-25(23)32-20-26(29)30/h2-8,10-13,15-16H,9,14,17-20H2,1H3,(H,29,30)
InChIKeyLAPVHXQAVWYZGA-UHFFFAOYSA-N
MW463.60 g/mol
LogP4.61
Rot. Bonds9

About 2-[[1-[2-(1,1-diphenylethylsulfinyl)ethyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid

2-[[1-[2-(1,1-diphenylethylsulfinyl)ethyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid (PubChem CID 22449006) has the molecular formula C27H29NO4S and a molecular weight of 463.60 g/mol. Its IUPAC name is 2-[[1-[2-(1,1-diphenylethylsulfinyl)ethyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[1-[2-(1,1-diphenylethylsulfinyl)ethyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid
PubChem CID22449006
Molecular FormulaC27H29NO4S
Molecular Weight463.60 g/mol
Exact Mass463.18
IUPAC Name2-[[1-[2-(1,1-diphenylethylsulfinyl)ethyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid
SMILESCC(c1ccccc1)(c1ccccc1)S(=O)CCN1CCCc2c(OCC(=O)O)cccc21
InChIInChI=1S/C27H29NO4S/c1-27(21-10-4-2-5-11-21,22-12-6-3-7-13-22)33(31)19-18-28-17-9-14-23-24(28)15-8-16-25(23)32-20-26(29)30/h2-8,10-13,15-16H,9,14,17-20H2,1H3,(H,29,30)
InChIKeyLAPVHXQAVWYZGA-UHFFFAOYSA-N
XLogP4.61
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(1,1-diphenylethylsulfinyl)ethyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid?
The IUPAC name of 2-[[1-[2-(1,1-diphenylethylsulfinyl)ethyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid (CID 22449006) is 2-[[1-[2-(1,1-diphenylethylsulfinyl)ethyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[1-[2-(1,1-diphenylethylsulfinyl)ethyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid?
The canonical SMILES for 2-[[1-[2-(1,1-diphenylethylsulfinyl)ethyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid is CC(c1ccccc1)(c1ccccc1)S(=O)CCN1CCCc2c(OCC(=O)O)cccc21.
What is the InChIKey of 2-[[1-[2-(1,1-diphenylethylsulfinyl)ethyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid?
The InChIKey is LAPVHXQAVWYZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO4S/c1-27(21-10-4-2-5-11-21,22-12-6-3-7-13-22)33(31)19-18-28-17-9-14-23-24(28)15-8-16-25(23)32-20-26(29)30/h2-8,10-13,15-16H,9,14,17-20H2,1H3,(H,29,30).
What are the key properties of 2-[[1-[2-(1,1-diphenylethylsulfinyl)ethyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid?
2-[[1-[2-(1,1-diphenylethylsulfinyl)ethyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid has a molecular weight of 463.60 g/mol, XLogP of 4.61, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-(1,1-diphenylethylsulfinyl)ethyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid is sourced from PubChem (CID 22449006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).