sodium 3-[2-fluoro-4-[[1-(3,3,3-trifluoropropyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]phenyl]propanoate

C22H22F4NNaO3 — CID 59368950

IUPACsodium 3-[2-fluoro-4-[[1-(3,3,3-trifluoropropyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]phenyl]propanoate
SMILESO=C([O-])CCc1ccc(OCc2ccc3c(c2)N(CCC(F)(F)F)CCC3)cc1F.[Na+]
InChIInChI=1S/C22H23F4NO3.Na/c23-19-13-18(7-5-16(19)6-8-21(28)29)30-14-15-3-4-17-2-1-10-27(20(17)12-15)11-9-22(24,25)26;/h3-5,7,12-13H,1-2,6,8-11,14H2,(H,28,29);/q;+1/p-1
InChIKeyLPVIFLLQUCUZAT-UHFFFAOYSA-M
MW447.40 g/mol
LogP0.80
Rot. Bonds8

About sodium 3-[2-fluoro-4-[[1-(3,3,3-trifluoropropyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]phenyl]propanoate

sodium 3-[2-fluoro-4-[[1-(3,3,3-trifluoropropyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]phenyl]propanoate (PubChem CID 59368950) has the molecular formula C22H22F4NNaO3 and a molecular weight of 447.40 g/mol. Its IUPAC name is sodium 3-[2-fluoro-4-[[1-(3,3,3-trifluoropropyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]phenyl]propanoate.

Molecular Properties

Compound Namesodium 3-[2-fluoro-4-[[1-(3,3,3-trifluoropropyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]phenyl]propanoate
PubChem CID59368950
Molecular FormulaC22H22F4NNaO3
Molecular Weight447.40 g/mol
Exact Mass447.14
IUPAC Namesodium 3-[2-fluoro-4-[[1-(3,3,3-trifluoropropyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]phenyl]propanoate
SMILESO=C([O-])CCc1ccc(OCc2ccc3c(c2)N(CCC(F)(F)F)CCC3)cc1F.[Na+]
InChIInChI=1S/C22H23F4NO3.Na/c23-19-13-18(7-5-16(19)6-8-21(28)29)30-14-15-3-4-17-2-1-10-27(20(17)12-15)11-9-22(24,25)26;/h3-5,7,12-13H,1-2,6,8-11,14H2,(H,28,29);/q;+1/p-1
InChIKeyLPVIFLLQUCUZAT-UHFFFAOYSA-M
XLogP0.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.40
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium 3-[2-fluoro-4-[[1-(3,3,3-trifluoropropyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]phenyl]propanoate?
The IUPAC name of sodium 3-[2-fluoro-4-[[1-(3,3,3-trifluoropropyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]phenyl]propanoate (CID 59368950) is sodium 3-[2-fluoro-4-[[1-(3,3,3-trifluoropropyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]phenyl]propanoate.
What is the SMILES notation for sodium 3-[2-fluoro-4-[[1-(3,3,3-trifluoropropyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]phenyl]propanoate?
The canonical SMILES for sodium 3-[2-fluoro-4-[[1-(3,3,3-trifluoropropyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]phenyl]propanoate is O=C([O-])CCc1ccc(OCc2ccc3c(c2)N(CCC(F)(F)F)CCC3)cc1F.[Na+].
What is the InChIKey of sodium 3-[2-fluoro-4-[[1-(3,3,3-trifluoropropyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]phenyl]propanoate?
The InChIKey is LPVIFLLQUCUZAT-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23F4NO3.Na/c23-19-13-18(7-5-16(19)6-8-21(28)29)30-14-15-3-4-17-2-1-10-27(20(17)12-15)11-9-22(24,25)26;/h3-5,7,12-13H,1-2,6,8-11,14H2,(H,28,29);/q;+1/p-1.
What are the key properties of sodium 3-[2-fluoro-4-[[1-(3,3,3-trifluoropropyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]phenyl]propanoate?
sodium 3-[2-fluoro-4-[[1-(3,3,3-trifluoropropyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]phenyl]propanoate has a molecular weight of 447.40 g/mol, XLogP of 0.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[2-fluoro-4-[[1-(3,3,3-trifluoropropyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]phenyl]propanoate is sourced from PubChem (CID 59368950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).