sodium 3-[2-fluoro-4-[[(Z,1Z)-1-[3-methylidene-1-(3,3,3-trifluoropropyl)piperidin-2-ylidene]but-2-enoxy]methyl]phenyl]propanoate

C23H26F4NNaO3 — CID 143684189

IUPACsodium 3-[2-fluoro-4-[[(Z,1Z)-1-[3-methylidene-1-(3,3,3-trifluoropropyl)piperidin-2-ylidene]but-2-enoxy]methyl]phenyl]propanoate
SMILESC=C1CCCN(CCC(F)(F)F)/C1=C(/C=C\C)OCc1ccc(CCC(=O)[O-])c(F)c1.[Na+]
InChIInChI=1S/C23H27F4NO3.Na/c1-3-5-20(22-16(2)6-4-12-28(22)13-11-23(25,26)27)31-15-17-7-8-18(19(24)14-17)9-10-21(29)30;/h3,5,7-8,14H,2,4,6,9-13,15H2,1H3,(H,29,30);/q;+1/p-1/b5-3-,22-20-;
InChIKeyZYTHAMFNLKLRMX-BERCIOCESA-M
MW463.45 g/mol
LogP1.42
Rot. Bonds9

About sodium 3-[2-fluoro-4-[[(Z,1Z)-1-[3-methylidene-1-(3,3,3-trifluoropropyl)piperidin-2-ylidene]but-2-enoxy]methyl]phenyl]propanoate

sodium 3-[2-fluoro-4-[[(Z,1Z)-1-[3-methylidene-1-(3,3,3-trifluoropropyl)piperidin-2-ylidene]but-2-enoxy]methyl]phenyl]propanoate (PubChem CID 143684189) has the molecular formula C23H26F4NNaO3 and a molecular weight of 463.45 g/mol. Its IUPAC name is sodium 3-[2-fluoro-4-[[(Z,1Z)-1-[3-methylidene-1-(3,3,3-trifluoropropyl)piperidin-2-ylidene]but-2-enoxy]methyl]phenyl]propanoate.

Molecular Properties

Compound Namesodium 3-[2-fluoro-4-[[(Z,1Z)-1-[3-methylidene-1-(3,3,3-trifluoropropyl)piperidin-2-ylidene]but-2-enoxy]methyl]phenyl]propanoate
PubChem CID143684189
Molecular FormulaC23H26F4NNaO3
Molecular Weight463.45 g/mol
Exact Mass463.17
IUPAC Namesodium 3-[2-fluoro-4-[[(Z,1Z)-1-[3-methylidene-1-(3,3,3-trifluoropropyl)piperidin-2-ylidene]but-2-enoxy]methyl]phenyl]propanoate
SMILESC=C1CCCN(CCC(F)(F)F)/C1=C(/C=C\C)OCc1ccc(CCC(=O)[O-])c(F)c1.[Na+]
InChIInChI=1S/C23H27F4NO3.Na/c1-3-5-20(22-16(2)6-4-12-28(22)13-11-23(25,26)27)31-15-17-7-8-18(19(24)14-17)9-10-21(29)30;/h3,5,7-8,14H,2,4,6,9-13,15H2,1H3,(H,29,30);/q;+1/p-1/b5-3-,22-20-;
InChIKeyZYTHAMFNLKLRMX-BERCIOCESA-M
XLogP1.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.45
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

sodium 3-[2-fluoro-4-[[1-(3,3,3-trifluoropropyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]phenyl]propanoate
CID 59368950
sodium 3-[2-fluoro-4-(1,2,3,4-tetrahydroquinolin-8-yloxymethyl)phenyl]propanoate
CID 59368663
ethyl 3-[2-fluoro-4-[[1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate
CID 59369320
ethyl 3-[2-fluoro-4-[[1-(2-methoxyethyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]phenyl]propanoate
CID 59368682
3-[2-fluoro-4-[[1-(pyridin-2-ylmethyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoic acid
CID 59369252
ethyl 3-[2-fluoro-4-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)methoxy]phenyl]propanoate
CID 59368643
ethyl 3-[2-fluoro-4-[(1-propan-2-yl-3,4-dihydro-2H-quinolin-8-yl)oxymethyl]phenyl]propanoate
CID 59368879
4-[2-fluoro-4-(methoxymethyl)phenyl]butanoic acid
CID 117325374
ethyl 3-[2-fluoro-4-[[1-(pyridin-2-ylmethyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate
CID 59368929
sodium 3-[4-[[1-[2-(4-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoate
CID 59368968
ethyl 3-[2-fluoro-4-[[1-(pyridin-3-ylmethyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate
CID 59369240
3-[4-[(1-butyl-3,4-dihydro-2H-quinolin-8-yl)oxymethyl]-2-fluorophenyl]propanal
CID 89062958

Frequently Asked Questions

What is the IUPAC name of sodium 3-[2-fluoro-4-[[(Z,1Z)-1-[3-methylidene-1-(3,3,3-trifluoropropyl)piperidin-2-ylidene]but-2-enoxy]methyl]phenyl]propanoate?
The IUPAC name of sodium 3-[2-fluoro-4-[[(Z,1Z)-1-[3-methylidene-1-(3,3,3-trifluoropropyl)piperidin-2-ylidene]but-2-enoxy]methyl]phenyl]propanoate (CID 143684189) is sodium 3-[2-fluoro-4-[[(Z,1Z)-1-[3-methylidene-1-(3,3,3-trifluoropropyl)piperidin-2-ylidene]but-2-enoxy]methyl]phenyl]propanoate.
What is the SMILES notation for sodium 3-[2-fluoro-4-[[(Z,1Z)-1-[3-methylidene-1-(3,3,3-trifluoropropyl)piperidin-2-ylidene]but-2-enoxy]methyl]phenyl]propanoate?
The canonical SMILES for sodium 3-[2-fluoro-4-[[(Z,1Z)-1-[3-methylidene-1-(3,3,3-trifluoropropyl)piperidin-2-ylidene]but-2-enoxy]methyl]phenyl]propanoate is C=C1CCCN(CCC(F)(F)F)/C1=C(/C=C\C)OCc1ccc(CCC(=O)[O-])c(F)c1.[Na+].
What is the InChIKey of sodium 3-[2-fluoro-4-[[(Z,1Z)-1-[3-methylidene-1-(3,3,3-trifluoropropyl)piperidin-2-ylidene]but-2-enoxy]methyl]phenyl]propanoate?
The InChIKey is ZYTHAMFNLKLRMX-BERCIOCESA-M. The full InChI is InChI=1S/C23H27F4NO3.Na/c1-3-5-20(22-16(2)6-4-12-28(22)13-11-23(25,26)27)31-15-17-7-8-18(19(24)14-17)9-10-21(29)30;/h3,5,7-8,14H,2,4,6,9-13,15H2,1H3,(H,29,30);/q;+1/p-1/b5-3-,22-20-;.
What are the key properties of sodium 3-[2-fluoro-4-[[(Z,1Z)-1-[3-methylidene-1-(3,3,3-trifluoropropyl)piperidin-2-ylidene]but-2-enoxy]methyl]phenyl]propanoate?
sodium 3-[2-fluoro-4-[[(Z,1Z)-1-[3-methylidene-1-(3,3,3-trifluoropropyl)piperidin-2-ylidene]but-2-enoxy]methyl]phenyl]propanoate has a molecular weight of 463.45 g/mol, XLogP of 1.42, 9 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-[[(Z,1Z)-1-[3-methylidene-1-(3,3,3-trifluoropropyl)piperidin-2-ylidene]but-2-enoxy]methyl]phenyl]propanoate is sourced from PubChem (CID 143684189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).