methyl (2S)-3-[7-butoxy-4-(4-fluorophenyl)-3-(1-methoxypropan-2-yl)quinolin-2-yl]-2-methylpropanoate

C28H34FNO4 — CID 168754335

IUPACmethyl (2S)-3-[7-butoxy-4-(4-fluorophenyl)-3-(1-methoxypropan-2-yl)quinolin-2-yl]-2-methylpropanoate
SMILESCCCCOc1ccc2c(-c3ccc(F)cc3)c(C(C)COC)c(C[C@H](C)C(=O)OC)nc2c1
InChIInChI=1S/C28H34FNO4/c1-6-7-14-34-22-12-13-23-24(16-22)30-25(15-18(2)28(31)33-5)26(19(3)17-32-4)27(23)20-8-10-21(29)11-9-20/h8-13,16,18-19H,6-7,14-15,17H2,1-5H3/t18-,19?/m0/s1
InChIKeyBQXXFZARCWYQHG-OYKVQYDMSA-N
MW467.58 g/mol
LogP6.32
Rot. Bonds11

About methyl (2S)-3-[7-butoxy-4-(4-fluorophenyl)-3-(1-methoxypropan-2-yl)quinolin-2-yl]-2-methylpropanoate

methyl (2S)-3-[7-butoxy-4-(4-fluorophenyl)-3-(1-methoxypropan-2-yl)quinolin-2-yl]-2-methylpropanoate (PubChem CID 168754335) has the molecular formula C28H34FNO4 and a molecular weight of 467.58 g/mol. Its IUPAC name is methyl (2S)-3-[7-butoxy-4-(4-fluorophenyl)-3-(1-methoxypropan-2-yl)quinolin-2-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[7-butoxy-4-(4-fluorophenyl)-3-(1-methoxypropan-2-yl)quinolin-2-yl]-2-methylpropanoate
PubChem CID168754335
Molecular FormulaC28H34FNO4
Molecular Weight467.58 g/mol
Exact Mass467.25
IUPAC Namemethyl (2S)-3-[7-butoxy-4-(4-fluorophenyl)-3-(1-methoxypropan-2-yl)quinolin-2-yl]-2-methylpropanoate
SMILESCCCCOc1ccc2c(-c3ccc(F)cc3)c(C(C)COC)c(C[C@H](C)C(=O)OC)nc2c1
InChIInChI=1S/C28H34FNO4/c1-6-7-14-34-22-12-13-23-24(16-22)30-25(15-18(2)28(31)33-5)26(19(3)17-32-4)27(23)20-8-10-21(29)11-9-20/h8-13,16,18-19H,6-7,14-15,17H2,1-5H3/t18-,19?/m0/s1
InChIKeyBQXXFZARCWYQHG-OYKVQYDMSA-N
XLogP6.32
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.58
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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
(2S)-3-[4-(4-fluorophenyl)-7-hydroxy-3-(1-methoxypropan-2-yl)quinolin-2-yl]-2-methylpropanoic acid
CID 168754342
methyl (2R)-3-(4-fluorophenyl)-2-methylpropanoate
CID 40999693
2-[3-cyano-4-(4-fluorophenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetamide
CID 68830062
methyl 2-[4-(4-fluorophenoxy)butanoylamino]propanoate
CID 60724668
2-butoxy-7-fluorophenanthrene
CID 18377931
methyl 3-[2-(4-fluorophenoxy)ethyl-methylamino]-2-methylpropanoate
CID 60681956
methyl 2-(4-fluorophenyl)-4-propylquinoline-7-carboxylate
CID 122423843
methyl 2-[[4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylquinolin-2-yl]amino]-2-methylpropanoate
CID 175395950
6-fluoro-2-[5-(4-nonoxyphenyl)-2-pyridinyl]quinoline-4-carboxylic acid
CID 156802368
methyl 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetate;dihydrochloride
CID 90664828
methyl (2R)-3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]-2-methylpropanoate
CID 167439663

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[7-butoxy-4-(4-fluorophenyl)-3-(1-methoxypropan-2-yl)quinolin-2-yl]-2-methylpropanoate?
The IUPAC name of methyl (2S)-3-[7-butoxy-4-(4-fluorophenyl)-3-(1-methoxypropan-2-yl)quinolin-2-yl]-2-methylpropanoate (CID 168754335) is methyl (2S)-3-[7-butoxy-4-(4-fluorophenyl)-3-(1-methoxypropan-2-yl)quinolin-2-yl]-2-methylpropanoate.
What is the SMILES notation for methyl (2S)-3-[7-butoxy-4-(4-fluorophenyl)-3-(1-methoxypropan-2-yl)quinolin-2-yl]-2-methylpropanoate?
The canonical SMILES for methyl (2S)-3-[7-butoxy-4-(4-fluorophenyl)-3-(1-methoxypropan-2-yl)quinolin-2-yl]-2-methylpropanoate is CCCCOc1ccc2c(-c3ccc(F)cc3)c(C(C)COC)c(C[C@H](C)C(=O)OC)nc2c1.
What is the InChIKey of methyl (2S)-3-[7-butoxy-4-(4-fluorophenyl)-3-(1-methoxypropan-2-yl)quinolin-2-yl]-2-methylpropanoate?
The InChIKey is BQXXFZARCWYQHG-OYKVQYDMSA-N. The full InChI is InChI=1S/C28H34FNO4/c1-6-7-14-34-22-12-13-23-24(16-22)30-25(15-18(2)28(31)33-5)26(19(3)17-32-4)27(23)20-8-10-21(29)11-9-20/h8-13,16,18-19H,6-7,14-15,17H2,1-5H3/t18-,19?/m0/s1.
What are the key properties of methyl (2S)-3-[7-butoxy-4-(4-fluorophenyl)-3-(1-methoxypropan-2-yl)quinolin-2-yl]-2-methylpropanoate?
methyl (2S)-3-[7-butoxy-4-(4-fluorophenyl)-3-(1-methoxypropan-2-yl)quinolin-2-yl]-2-methylpropanoate has a molecular weight of 467.58 g/mol, XLogP of 6.32, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[7-butoxy-4-(4-fluorophenyl)-3-(1-methoxypropan-2-yl)quinolin-2-yl]-2-methylpropanoate is sourced from PubChem (CID 168754335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).