(3R)-6-[2-(4-fluorophenyl)-4-propan-2-ylquinolin-3-yl]oxy-3,5-dihydroxyhexanoate

C24H25FNO5- — CID 56947040

IUPAC(3R)-6-[2-(4-fluorophenyl)-4-propan-2-ylquinolin-3-yl]oxy-3,5-dihydroxyhexanoate
SMILESCC(C)c1c(OCC(O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)nc2ccccc12
InChIInChI=1S/C24H26FNO5/c1-14(2)22-19-5-3-4-6-20(19)26-23(15-7-9-16(25)10-8-15)24(22)31-13-18(28)11-17(27)12-21(29)30/h3-10,14,17-18,27-28H,11-13H2,1-2H3,(H,29,30)/p-1/t17-,18?/m1/s1
InChIKeyWFJBUGLKYOMEIA-QNSVNVJESA-M
MW426.46 g/mol
LogP2.80
Rot. Bonds9

About (3R)-6-[2-(4-fluorophenyl)-4-propan-2-ylquinolin-3-yl]oxy-3,5-dihydroxyhexanoate

(3R)-6-[2-(4-fluorophenyl)-4-propan-2-ylquinolin-3-yl]oxy-3,5-dihydroxyhexanoate (PubChem CID 56947040) has the molecular formula C24H25FNO5- and a molecular weight of 426.46 g/mol. Its IUPAC name is (3R)-6-[2-(4-fluorophenyl)-4-propan-2-ylquinolin-3-yl]oxy-3,5-dihydroxyhexanoate.

Molecular Properties

Compound Name(3R)-6-[2-(4-fluorophenyl)-4-propan-2-ylquinolin-3-yl]oxy-3,5-dihydroxyhexanoate
PubChem CID56947040
Molecular FormulaC24H25FNO5-
Molecular Weight426.46 g/mol
Exact Mass426.17
IUPAC Name(3R)-6-[2-(4-fluorophenyl)-4-propan-2-ylquinolin-3-yl]oxy-3,5-dihydroxyhexanoate
SMILESCC(C)c1c(OCC(O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)nc2ccccc12
InChIInChI=1S/C24H26FNO5/c1-14(2)22-19-5-3-4-6-20(19)26-23(15-7-9-16(25)10-8-15)24(22)31-13-18(28)11-17(27)12-21(29)30/h3-10,14,17-18,27-28H,11-13H2,1-2H3,(H,29,30)/p-1/t17-,18?/m1/s1
InChIKeyWFJBUGLKYOMEIA-QNSVNVJESA-M
XLogP2.80
TPSA102.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-6-[2-(4-fluorophenyl)-4-propan-2-ylquinolin-3-yl]oxy-3,5-dihydroxyhexanoate?
The IUPAC name of (3R)-6-[2-(4-fluorophenyl)-4-propan-2-ylquinolin-3-yl]oxy-3,5-dihydroxyhexanoate (CID 56947040) is (3R)-6-[2-(4-fluorophenyl)-4-propan-2-ylquinolin-3-yl]oxy-3,5-dihydroxyhexanoate.
What is the SMILES notation for (3R)-6-[2-(4-fluorophenyl)-4-propan-2-ylquinolin-3-yl]oxy-3,5-dihydroxyhexanoate?
The canonical SMILES for (3R)-6-[2-(4-fluorophenyl)-4-propan-2-ylquinolin-3-yl]oxy-3,5-dihydroxyhexanoate is CC(C)c1c(OCC(O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)nc2ccccc12.
What is the InChIKey of (3R)-6-[2-(4-fluorophenyl)-4-propan-2-ylquinolin-3-yl]oxy-3,5-dihydroxyhexanoate?
The InChIKey is WFJBUGLKYOMEIA-QNSVNVJESA-M. The full InChI is InChI=1S/C24H26FNO5/c1-14(2)22-19-5-3-4-6-20(19)26-23(15-7-9-16(25)10-8-15)24(22)31-13-18(28)11-17(27)12-21(29)30/h3-10,14,17-18,27-28H,11-13H2,1-2H3,(H,29,30)/p-1/t17-,18?/m1/s1.
What are the key properties of (3R)-6-[2-(4-fluorophenyl)-4-propan-2-ylquinolin-3-yl]oxy-3,5-dihydroxyhexanoate?
(3R)-6-[2-(4-fluorophenyl)-4-propan-2-ylquinolin-3-yl]oxy-3,5-dihydroxyhexanoate has a molecular weight of 426.46 g/mol, XLogP of 2.80, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-[2-(4-fluorophenyl)-4-propan-2-ylquinolin-3-yl]oxy-3,5-dihydroxyhexanoate is sourced from PubChem (CID 56947040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).