sodium 3-[4-[[1-[2-(4-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoate

C27H27ClFN2NaO3 — CID 59368968

IUPACsodium 3-[4-[[1-[2-(4-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoate
SMILESO=C([O-])CCc1ccc(NCc2cccc3c2CCCN3CCOc2ccc(Cl)cc2)cc1F.[Na+]
InChIInChI=1S/C27H28ClFN2O3.Na/c28-21-8-11-23(12-9-21)34-16-15-31-14-2-4-24-20(3-1-5-26(24)31)18-30-22-10-6-19(25(29)17-22)7-13-27(32)33;/h1,3,5-6,8-12,17,30H,2,4,7,13-16,18H2,(H,32,33);/q;+1/p-1
InChIKeyUECIJBJATJKBEV-UHFFFAOYSA-M
MW504.97 g/mol
LogP1.61
Rot. Bonds10

About sodium 3-[4-[[1-[2-(4-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoate

sodium 3-[4-[[1-[2-(4-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoate (PubChem CID 59368968) has the molecular formula C27H27ClFN2NaO3 and a molecular weight of 504.97 g/mol. Its IUPAC name is sodium 3-[4-[[1-[2-(4-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoate.

Molecular Properties

Compound Namesodium 3-[4-[[1-[2-(4-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoate
PubChem CID59368968
Molecular FormulaC27H27ClFN2NaO3
Molecular Weight504.97 g/mol
Exact Mass504.16
IUPAC Namesodium 3-[4-[[1-[2-(4-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoate
SMILESO=C([O-])CCc1ccc(NCc2cccc3c2CCCN3CCOc2ccc(Cl)cc2)cc1F.[Na+]
InChIInChI=1S/C27H28ClFN2O3.Na/c28-21-8-11-23(12-9-21)34-16-15-31-14-2-4-24-20(3-1-5-26(24)31)18-30-22-10-6-19(25(29)17-22)7-13-27(32)33;/h1,3,5-6,8-12,17,30H,2,4,7,13-16,18H2,(H,32,33);/q;+1/p-1
InChIKeyUECIJBJATJKBEV-UHFFFAOYSA-M
XLogP1.61
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.97
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze sodium 3-[4-[[1-[2-(4-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoate with MolForge

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Related Compounds

3-[4-[[1-[2-(4-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoic acid
CID 59368969
3-[2-fluoro-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoic acid
CID 24808572
ethyl 3-[2-fluoro-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoate
CID 59368977
sodium 3-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoate
CID 59369216
sodium 3-[4-[[1-[2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoate
CID 59369270
2-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenoxy]acetic acid
CID 59368598
3-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]-3-phenylpropanoic acid
CID 59369182
3-[2-methyl-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methoxy]phenyl]propanoic acid
CID 59368692
sodium 2,2-difluoro-3-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methoxy]phenyl]propanoate
CID 59368895
3-[4-[[3-[2,6-dimethyl-4-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid
CID 12002200
sodium 3-[2-fluoro-4-[[1-(3,3,3-trifluoropropyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]phenyl]propanoate
CID 59368950
3-[4-[[1-[2-(3-chlorophenyl)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid
CID 59368681

Frequently Asked Questions

What is the IUPAC name of sodium 3-[4-[[1-[2-(4-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoate?
The IUPAC name of sodium 3-[4-[[1-[2-(4-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoate (CID 59368968) is sodium 3-[4-[[1-[2-(4-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoate.
What is the SMILES notation for sodium 3-[4-[[1-[2-(4-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoate?
The canonical SMILES for sodium 3-[4-[[1-[2-(4-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoate is O=C([O-])CCc1ccc(NCc2cccc3c2CCCN3CCOc2ccc(Cl)cc2)cc1F.[Na+].
What is the InChIKey of sodium 3-[4-[[1-[2-(4-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoate?
The InChIKey is UECIJBJATJKBEV-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H28ClFN2O3.Na/c28-21-8-11-23(12-9-21)34-16-15-31-14-2-4-24-20(3-1-5-26(24)31)18-30-22-10-6-19(25(29)17-22)7-13-27(32)33;/h1,3,5-6,8-12,17,30H,2,4,7,13-16,18H2,(H,32,33);/q;+1/p-1.
What are the key properties of sodium 3-[4-[[1-[2-(4-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoate?
sodium 3-[4-[[1-[2-(4-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoate has a molecular weight of 504.97 g/mol, XLogP of 1.61, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[4-[[1-[2-(4-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoate is sourced from PubChem (CID 59368968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).