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

C27H27ClFN2NaO3 — CID 59368649

IUPACsodium 3-[4-[[1-[2-(3-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoate
SMILESO=C([O-])CCc1ccc(NCc2cccc3c2CCCN3CCOc2cccc(Cl)c2)cc1F.[Na+]
InChIInChI=1S/C27H28ClFN2O3.Na/c28-21-5-2-6-23(16-21)34-15-14-31-13-3-7-24-20(4-1-8-26(24)31)18-30-22-11-9-19(25(29)17-22)10-12-27(32)33;/h1-2,4-6,8-9,11,16-17,30H,3,7,10,12-15,18H2,(H,32,33);/q;+1/p-1
InChIKeyMCCPVBGFJNWVNY-UHFFFAOYSA-M
MW504.97 g/mol
LogP1.61
Rot. Bonds10

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

sodium 3-[4-[[1-[2-(3-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoate (PubChem CID 59368649) has the molecular formula C27H27ClFN2NaO3 and a molecular weight of 504.97 g/mol. Its IUPAC name is sodium 3-[4-[[1-[2-(3-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoate.

Molecular Properties

Compound Namesodium 3-[4-[[1-[2-(3-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoate
PubChem CID59368649
Molecular FormulaC27H27ClFN2NaO3
Molecular Weight504.97 g/mol
Exact Mass504.16
IUPAC Namesodium 3-[4-[[1-[2-(3-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoate
SMILESO=C([O-])CCc1ccc(NCc2cccc3c2CCCN3CCOc2cccc(Cl)c2)cc1F.[Na+]
InChIInChI=1S/C27H28ClFN2O3.Na/c28-21-5-2-6-23(16-21)34-15-14-31-13-3-7-24-20(4-1-8-26(24)31)18-30-22-11-9-19(25(29)17-22)10-12-27(32)33;/h1-2,4-6,8-9,11,16-17,30H,3,7,10,12-15,18H2,(H,32,33);/q;+1/p-1
InChIKeyMCCPVBGFJNWVNY-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

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Frequently Asked Questions

What is the IUPAC name of sodium 3-[4-[[1-[2-(3-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoate?
The IUPAC name of sodium 3-[4-[[1-[2-(3-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoate (CID 59368649) is sodium 3-[4-[[1-[2-(3-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoate.
What is the SMILES notation for sodium 3-[4-[[1-[2-(3-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoate?
The canonical SMILES for sodium 3-[4-[[1-[2-(3-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoate is O=C([O-])CCc1ccc(NCc2cccc3c2CCCN3CCOc2cccc(Cl)c2)cc1F.[Na+].
What is the InChIKey of sodium 3-[4-[[1-[2-(3-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoate?
The InChIKey is MCCPVBGFJNWVNY-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H28ClFN2O3.Na/c28-21-5-2-6-23(16-21)34-15-14-31-13-3-7-24-20(4-1-8-26(24)31)18-30-22-11-9-19(25(29)17-22)10-12-27(32)33;/h1-2,4-6,8-9,11,16-17,30H,3,7,10,12-15,18H2,(H,32,33);/q;+1/p-1.
What are the key properties of sodium 3-[4-[[1-[2-(3-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoate?
sodium 3-[4-[[1-[2-(3-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-(3-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoate is sourced from PubChem (CID 59368649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).