sodium 3-[2-fluoro-4-(1,2,3,4-tetrahydroquinolin-8-yloxymethyl)phenyl]propanoate

C19H19FNNaO3 — CID 59368663

IUPACsodium 3-[2-fluoro-4-(1,2,3,4-tetrahydroquinolin-8-yloxymethyl)phenyl]propanoate
SMILESO=C([O-])CCc1ccc(COc2cccc3c2NCCC3)cc1F.[Na+]
InChIInChI=1S/C19H20FNO3.Na/c20-16-11-13(6-7-14(16)8-9-18(22)23)12-24-17-5-1-3-15-4-2-10-21-19(15)17;/h1,3,5-7,11,21H,2,4,8-10,12H2,(H,22,23);/q;+1/p-1
InChIKeyXXYMLSJHVDDFIA-UHFFFAOYSA-M
MW351.35 g/mol
LogP-0.55
Rot. Bonds6

About sodium 3-[2-fluoro-4-(1,2,3,4-tetrahydroquinolin-8-yloxymethyl)phenyl]propanoate

sodium 3-[2-fluoro-4-(1,2,3,4-tetrahydroquinolin-8-yloxymethyl)phenyl]propanoate (PubChem CID 59368663) has the molecular formula C19H19FNNaO3 and a molecular weight of 351.35 g/mol. Its IUPAC name is sodium 3-[2-fluoro-4-(1,2,3,4-tetrahydroquinolin-8-yloxymethyl)phenyl]propanoate.

Molecular Properties

Compound Namesodium 3-[2-fluoro-4-(1,2,3,4-tetrahydroquinolin-8-yloxymethyl)phenyl]propanoate
PubChem CID59368663
Molecular FormulaC19H19FNNaO3
Molecular Weight351.35 g/mol
Exact Mass351.12
IUPAC Namesodium 3-[2-fluoro-4-(1,2,3,4-tetrahydroquinolin-8-yloxymethyl)phenyl]propanoate
SMILESO=C([O-])CCc1ccc(COc2cccc3c2NCCC3)cc1F.[Na+]
InChIInChI=1S/C19H20FNO3.Na/c20-16-11-13(6-7-14(16)8-9-18(22)23)12-24-17-5-1-3-15-4-2-10-21-19(15)17;/h1,3,5-7,11,21H,2,4,8-10,12H2,(H,22,23);/q;+1/p-1
InChIKeyXXYMLSJHVDDFIA-UHFFFAOYSA-M
XLogP-0.55
TPSA61.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[2-fluoro-4-(1,2,3,4-tetrahydroquinolin-8-yloxymethyl)phenyl]propanoate
CID 59368737
8-[(3-bromo-4-fluorophenyl)methoxy]-1,2,3,4-tetrahydroquinoline
CID 63423959
methyl 3-[4-(1,2,3,4-tetrahydroquinolin-8-yloxymethyl)phenyl]propanoate
CID 59368851
8-[(2-chloro-3-fluorophenyl)methoxy]-1,2,3,4-tetrahydroquinoline
CID 115984072
8-[(5-fluoro-2-methoxyphenyl)methoxy]-1,2,3,4-tetrahydroquinoline
CID 61027694
3-[4-[(1-acetyl-3,4-dihydro-2H-quinolin-8-yl)oxymethyl]-2-fluorophenyl]propanal
CID 89063110
ethyl 3-[4-[[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]-2-fluorophenyl]propanoate
CID 59368709
3-[2-fluoro-4-[[1-(pyridin-2-ylmethyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoic acid
CID 59369252
fluoro 3-[2-fluoro-4-[[1-(3-methylbutanoyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate
CID 143684220
ethyl 3-[2-fluoro-4-[(1-propan-2-yl-3,4-dihydro-2H-quinolin-8-yl)oxymethyl]phenyl]propanoate
CID 59368879
methyl 5-(1,2,3,4-tetrahydroquinolin-8-yloxymethyl)furan-2-carboxylate
CID 61027038
1-[8-[(3-fluoro-4-propylphenyl)methoxy]-3,4-dihydro-2H-quinolin-1-yl]-2-methoxyethanone
CID 70883472

Frequently Asked Questions

What is the IUPAC name of sodium 3-[2-fluoro-4-(1,2,3,4-tetrahydroquinolin-8-yloxymethyl)phenyl]propanoate?
The IUPAC name of sodium 3-[2-fluoro-4-(1,2,3,4-tetrahydroquinolin-8-yloxymethyl)phenyl]propanoate (CID 59368663) is sodium 3-[2-fluoro-4-(1,2,3,4-tetrahydroquinolin-8-yloxymethyl)phenyl]propanoate.
What is the SMILES notation for sodium 3-[2-fluoro-4-(1,2,3,4-tetrahydroquinolin-8-yloxymethyl)phenyl]propanoate?
The canonical SMILES for sodium 3-[2-fluoro-4-(1,2,3,4-tetrahydroquinolin-8-yloxymethyl)phenyl]propanoate is O=C([O-])CCc1ccc(COc2cccc3c2NCCC3)cc1F.[Na+].
What is the InChIKey of sodium 3-[2-fluoro-4-(1,2,3,4-tetrahydroquinolin-8-yloxymethyl)phenyl]propanoate?
The InChIKey is XXYMLSJHVDDFIA-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H20FNO3.Na/c20-16-11-13(6-7-14(16)8-9-18(22)23)12-24-17-5-1-3-15-4-2-10-21-19(15)17;/h1,3,5-7,11,21H,2,4,8-10,12H2,(H,22,23);/q;+1/p-1.
What are the key properties of sodium 3-[2-fluoro-4-(1,2,3,4-tetrahydroquinolin-8-yloxymethyl)phenyl]propanoate?
sodium 3-[2-fluoro-4-(1,2,3,4-tetrahydroquinolin-8-yloxymethyl)phenyl]propanoate has a molecular weight of 351.35 g/mol, XLogP of -0.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[2-fluoro-4-(1,2,3,4-tetrahydroquinolin-8-yloxymethyl)phenyl]propanoate is sourced from PubChem (CID 59368663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).