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

C30H34ClFN2O3 — CID 59368524

IUPACethyl 3-[4-[[1-[2-(4-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methyl-methylamino]-2-fluorophenyl]propanoate
SMILESCCOC(=O)CCc1ccc(N(C)Cc2cccc3c2CCCN3CCOc2ccc(Cl)cc2)cc1F
InChIInChI=1S/C30H34ClFN2O3/c1-3-36-30(35)16-10-22-9-13-25(20-28(22)32)33(2)21-23-6-4-8-29-27(23)7-5-17-34(29)18-19-37-26-14-11-24(31)12-15-26/h4,6,8-9,11-15,20H,3,5,7,10,16-19,21H2,1-2H3
InChIKeyYSGIAEDLRAWVHR-UHFFFAOYSA-N
MW525.06 g/mol
LogP6.44
Rot. Bonds11

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

ethyl 3-[4-[[1-[2-(4-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methyl-methylamino]-2-fluorophenyl]propanoate (PubChem CID 59368524) has the molecular formula C30H34ClFN2O3 and a molecular weight of 525.06 g/mol. Its IUPAC name is ethyl 3-[4-[[1-[2-(4-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methyl-methylamino]-2-fluorophenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[[1-[2-(4-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methyl-methylamino]-2-fluorophenyl]propanoate
PubChem CID59368524
Molecular FormulaC30H34ClFN2O3
Molecular Weight525.06 g/mol
Exact Mass524.22
IUPAC Nameethyl 3-[4-[[1-[2-(4-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methyl-methylamino]-2-fluorophenyl]propanoate
SMILESCCOC(=O)CCc1ccc(N(C)Cc2cccc3c2CCCN3CCOc2ccc(Cl)cc2)cc1F
InChIInChI=1S/C30H34ClFN2O3/c1-3-36-30(35)16-10-22-9-13-25(20-28(22)32)33(2)21-23-6-4-8-29-27(23)7-5-17-34(29)18-19-37-26-14-11-24(31)12-15-26/h4,6,8-9,11-15,20H,3,5,7,10,16-19,21H2,1-2H3
InChIKeyYSGIAEDLRAWVHR-UHFFFAOYSA-N
XLogP6.44
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.06
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[[1-[2-(4-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methyl-methylamino]-2-fluorophenyl]propanoate?
The IUPAC name of ethyl 3-[4-[[1-[2-(4-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methyl-methylamino]-2-fluorophenyl]propanoate (CID 59368524) is ethyl 3-[4-[[1-[2-(4-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methyl-methylamino]-2-fluorophenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[[1-[2-(4-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methyl-methylamino]-2-fluorophenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[[1-[2-(4-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methyl-methylamino]-2-fluorophenyl]propanoate is CCOC(=O)CCc1ccc(N(C)Cc2cccc3c2CCCN3CCOc2ccc(Cl)cc2)cc1F.
What is the InChIKey of ethyl 3-[4-[[1-[2-(4-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methyl-methylamino]-2-fluorophenyl]propanoate?
The InChIKey is YSGIAEDLRAWVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClFN2O3/c1-3-36-30(35)16-10-22-9-13-25(20-28(22)32)33(2)21-23-6-4-8-29-27(23)7-5-17-34(29)18-19-37-26-14-11-24(31)12-15-26/h4,6,8-9,11-15,20H,3,5,7,10,16-19,21H2,1-2H3.
What are the key properties of ethyl 3-[4-[[1-[2-(4-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methyl-methylamino]-2-fluorophenyl]propanoate?
ethyl 3-[4-[[1-[2-(4-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methyl-methylamino]-2-fluorophenyl]propanoate has a molecular weight of 525.06 g/mol, XLogP of 6.44, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[[1-[2-(4-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methyl-methylamino]-2-fluorophenyl]propanoate is sourced from PubChem (CID 59368524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).