sodium 2,2-difluoro-3-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methoxy]phenyl]propanoate

C27H26F2NNaO4 — CID 59368895

IUPACsodium 2,2-difluoro-3-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methoxy]phenyl]propanoate
SMILESO=C([O-])C(F)(F)Cc1ccc(OCc2cccc3c2CCCN3CCOc2ccccc2)cc1.[Na+]
InChIInChI=1S/C27H27F2NO4.Na/c28-27(29,26(31)32)18-20-11-13-23(14-12-20)34-19-21-6-4-10-25-24(21)9-5-15-30(25)16-17-33-22-7-2-1-3-8-22;/h1-4,6-8,10-14H,5,9,15-19H2,(H,31,32);/q;+1/p-1
InChIKeyZYIGPTMDQDQSNB-UHFFFAOYSA-M
MW489.49 g/mol
LogP1.03
Rot. Bonds10

About sodium 2,2-difluoro-3-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methoxy]phenyl]propanoate

sodium 2,2-difluoro-3-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methoxy]phenyl]propanoate (PubChem CID 59368895) has the molecular formula C27H26F2NNaO4 and a molecular weight of 489.49 g/mol. Its IUPAC name is sodium 2,2-difluoro-3-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methoxy]phenyl]propanoate.

Molecular Properties

Compound Namesodium 2,2-difluoro-3-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methoxy]phenyl]propanoate
PubChem CID59368895
Molecular FormulaC27H26F2NNaO4
Molecular Weight489.49 g/mol
Exact Mass489.17
IUPAC Namesodium 2,2-difluoro-3-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methoxy]phenyl]propanoate
SMILESO=C([O-])C(F)(F)Cc1ccc(OCc2cccc3c2CCCN3CCOc2ccccc2)cc1.[Na+]
InChIInChI=1S/C27H27F2NO4.Na/c28-27(29,26(31)32)18-20-11-13-23(14-12-20)34-19-21-6-4-10-25-24(21)9-5-15-30(25)16-17-33-22-7-2-1-3-8-22;/h1-4,6-8,10-14H,5,9,15-19H2,(H,31,32);/q;+1/p-1
InChIKeyZYIGPTMDQDQSNB-UHFFFAOYSA-M
XLogP1.03
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.49
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze sodium 2,2-difluoro-3-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methoxy]phenyl]propanoate with MolForge

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Related Compounds

3-[2-methyl-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methoxy]phenyl]propanoic acid
CID 59368692
sodium 3-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoate
CID 59369216
2-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenoxy]acetic acid
CID 59368598
3-[2-fluoro-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoic acid
CID 24808572
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-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoate
CID 59368977
3-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]-3-phenylpropanoic acid
CID 59369182
3-[4-[[1-[2-(4-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoic acid
CID 59368969
sodium 3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-methyl-2-phenoxypropanoate
CID 20671817
3-[4-[(1-benzyl-3,4-dihydro-2H-quinolin-5-yl)methoxy]-2-fluorophenyl]propanal
CID 89062888
ethyl 3-[4-[(1-benzyl-3,4-dihydro-2H-quinolin-5-yl)methoxy]-2-fluorophenyl]propanoate
CID 59368702
4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzoate
CID 7438087

Frequently Asked Questions

What is the IUPAC name of sodium 2,2-difluoro-3-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methoxy]phenyl]propanoate?
The IUPAC name of sodium 2,2-difluoro-3-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methoxy]phenyl]propanoate (CID 59368895) is sodium 2,2-difluoro-3-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methoxy]phenyl]propanoate.
What is the SMILES notation for sodium 2,2-difluoro-3-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methoxy]phenyl]propanoate?
The canonical SMILES for sodium 2,2-difluoro-3-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methoxy]phenyl]propanoate is O=C([O-])C(F)(F)Cc1ccc(OCc2cccc3c2CCCN3CCOc2ccccc2)cc1.[Na+].
What is the InChIKey of sodium 2,2-difluoro-3-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methoxy]phenyl]propanoate?
The InChIKey is ZYIGPTMDQDQSNB-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H27F2NO4.Na/c28-27(29,26(31)32)18-20-11-13-23(14-12-20)34-19-21-6-4-10-25-24(21)9-5-15-30(25)16-17-33-22-7-2-1-3-8-22;/h1-4,6-8,10-14H,5,9,15-19H2,(H,31,32);/q;+1/p-1.
What are the key properties of sodium 2,2-difluoro-3-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methoxy]phenyl]propanoate?
sodium 2,2-difluoro-3-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methoxy]phenyl]propanoate has a molecular weight of 489.49 g/mol, XLogP of 1.03, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,2-difluoro-3-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methoxy]phenyl]propanoate is sourced from PubChem (CID 59368895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).