(2S)-3-[4-(4-fluorophenyl)-7-hydroxy-3-(1-methoxypropan-2-yl)quinolin-2-yl]-2-methylpropanoic acid

C23H24FNO4 — CID 168754342

IUPAC(2S)-3-[4-(4-fluorophenyl)-7-hydroxy-3-(1-methoxypropan-2-yl)quinolin-2-yl]-2-methylpropanoic acid
SMILESCOCC(C)c1c(C[C@H](C)C(=O)O)nc2cc(O)ccc2c1-c1ccc(F)cc1
InChIInChI=1S/C23H24FNO4/c1-13(23(27)28)10-20-21(14(2)12-29-3)22(15-4-6-16(24)7-5-15)18-9-8-17(26)11-19(18)25-20/h4-9,11,13-14,26H,10,12H2,1-3H3,(H,27,28)/t13-,14?/m0/s1
InChIKeyMWZRUZCTNGLQEH-LSLKUGRBSA-N
MW397.45 g/mol
LogP4.76
Rot. Bonds7

About (2S)-3-[4-(4-fluorophenyl)-7-hydroxy-3-(1-methoxypropan-2-yl)quinolin-2-yl]-2-methylpropanoic acid

(2S)-3-[4-(4-fluorophenyl)-7-hydroxy-3-(1-methoxypropan-2-yl)quinolin-2-yl]-2-methylpropanoic acid (PubChem CID 168754342) has the molecular formula C23H24FNO4 and a molecular weight of 397.45 g/mol. Its IUPAC name is (2S)-3-[4-(4-fluorophenyl)-7-hydroxy-3-(1-methoxypropan-2-yl)quinolin-2-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(4-fluorophenyl)-7-hydroxy-3-(1-methoxypropan-2-yl)quinolin-2-yl]-2-methylpropanoic acid
PubChem CID168754342
Molecular FormulaC23H24FNO4
Molecular Weight397.45 g/mol
Exact Mass397.17
IUPAC Name(2S)-3-[4-(4-fluorophenyl)-7-hydroxy-3-(1-methoxypropan-2-yl)quinolin-2-yl]-2-methylpropanoic acid
SMILESCOCC(C)c1c(C[C@H](C)C(=O)O)nc2cc(O)ccc2c1-c1ccc(F)cc1
InChIInChI=1S/C23H24FNO4/c1-13(23(27)28)10-20-21(14(2)12-29-3)22(15-4-6-16(24)7-5-15)18-9-8-17(26)11-19(18)25-20/h4-9,11,13-14,26H,10,12H2,1-3H3,(H,27,28)/t13-,14?/m0/s1
InChIKeyMWZRUZCTNGLQEH-LSLKUGRBSA-N
XLogP4.76
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-[4-(4-fluorophenyl)-7-hydroxy-3-(1-methoxypropan-2-yl)quinolin-2-yl]-2-methylpropanoic acid
CID 168754358
methyl (2S)-3-[7-butoxy-4-(4-fluorophenyl)-3-(1-methoxypropan-2-yl)quinolin-2-yl]-2-methylpropanoate
CID 168754335
2-amino-4-(4-fluorophenyl)-3-propan-2-ylquinolin-7-ol;3-hydroxypropanoic acid
CID 156880459
4-(4-fluorophenyl)-2-methyl-3-propan-2-ylquinolin-7-ol
CID 156880462
methyl 2-[[4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylquinolin-2-yl]amino]-2-methylpropanoate
CID 175395950
1-[[[4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylquinolin-2-yl]amino]methyl]cyclopropane-1-carboxylic acid
CID 156880509
(2S)-2-[4-(4-fluorophenyl)-7-hydroxy-3-(1-methoxy-2-methylpropan-2-yl)isoquinolin-1-yl]oxypropanoic acid
CID 156880464
2-[4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxypropanoic acid
CID 156880161
(2R)-2-amino-2-[4-(4-fluorophenyl)-7-hydroxy-3-phenylisoquinolin-1-yl]oxyacetic acid
CID 156880489
3-(6-hydroxynaphthalen-2-yl)-2-methylpropanoic acid
CID 174589043
3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-2-methylpropanoic acid
CID 105423684
3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(1-hydroxypropan-2-yl)quinolin-2-yl]amino]cyclobutane-1-carboxylic acid
CID 156880303

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(4-fluorophenyl)-7-hydroxy-3-(1-methoxypropan-2-yl)quinolin-2-yl]-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[4-(4-fluorophenyl)-7-hydroxy-3-(1-methoxypropan-2-yl)quinolin-2-yl]-2-methylpropanoic acid (CID 168754342) is (2S)-3-[4-(4-fluorophenyl)-7-hydroxy-3-(1-methoxypropan-2-yl)quinolin-2-yl]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[4-(4-fluorophenyl)-7-hydroxy-3-(1-methoxypropan-2-yl)quinolin-2-yl]-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[4-(4-fluorophenyl)-7-hydroxy-3-(1-methoxypropan-2-yl)quinolin-2-yl]-2-methylpropanoic acid is COCC(C)c1c(C[C@H](C)C(=O)O)nc2cc(O)ccc2c1-c1ccc(F)cc1.
What is the InChIKey of (2S)-3-[4-(4-fluorophenyl)-7-hydroxy-3-(1-methoxypropan-2-yl)quinolin-2-yl]-2-methylpropanoic acid?
The InChIKey is MWZRUZCTNGLQEH-LSLKUGRBSA-N. The full InChI is InChI=1S/C23H24FNO4/c1-13(23(27)28)10-20-21(14(2)12-29-3)22(15-4-6-16(24)7-5-15)18-9-8-17(26)11-19(18)25-20/h4-9,11,13-14,26H,10,12H2,1-3H3,(H,27,28)/t13-,14?/m0/s1.
What are the key properties of (2S)-3-[4-(4-fluorophenyl)-7-hydroxy-3-(1-methoxypropan-2-yl)quinolin-2-yl]-2-methylpropanoic acid?
(2S)-3-[4-(4-fluorophenyl)-7-hydroxy-3-(1-methoxypropan-2-yl)quinolin-2-yl]-2-methylpropanoic acid has a molecular weight of 397.45 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(4-fluorophenyl)-7-hydroxy-3-(1-methoxypropan-2-yl)quinolin-2-yl]-2-methylpropanoic acid is sourced from PubChem (CID 168754342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).