3-[4-[[1-[2-(3-chlorophenoxy)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid

C28H30ClFN2O3 — CID 59369053

IUPAC3-[4-[[1-[2-(3-chlorophenoxy)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid
SMILESCc1c(CNc2ccc(CCC(=O)O)c(F)c2)ccc2c1N(CCOc1cccc(Cl)c1)CCC2
InChIInChI=1S/C28H30ClFN2O3/c1-19-22(18-31-24-11-9-20(26(30)17-24)10-12-27(33)34)8-7-21-4-3-13-32(28(19)21)14-15-35-25-6-2-5-23(29)16-25/h2,5-9,11,16-17,31H,3-4,10,12-15,18H2,1H3,(H,33,34)
InChIKeyIMBRPUIKUDDXHL-UHFFFAOYSA-N
MW497.01 g/mol
LogP6.25
Rot. Bonds10

About 3-[4-[[1-[2-(3-chlorophenoxy)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid

3-[4-[[1-[2-(3-chlorophenoxy)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid (PubChem CID 59369053) has the molecular formula C28H30ClFN2O3 and a molecular weight of 497.01 g/mol. Its IUPAC name is 3-[4-[[1-[2-(3-chlorophenoxy)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[1-[2-(3-chlorophenoxy)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid
PubChem CID59369053
Molecular FormulaC28H30ClFN2O3
Molecular Weight497.01 g/mol
Exact Mass496.19
IUPAC Name3-[4-[[1-[2-(3-chlorophenoxy)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid
SMILESCc1c(CNc2ccc(CCC(=O)O)c(F)c2)ccc2c1N(CCOc1cccc(Cl)c1)CCC2
InChIInChI=1S/C28H30ClFN2O3/c1-19-22(18-31-24-11-9-20(26(30)17-24)10-12-27(33)34)8-7-21-4-3-13-32(28(19)21)14-15-35-25-6-2-5-23(29)16-25/h2,5-9,11,16-17,31H,3-4,10,12-15,18H2,1H3,(H,33,34)
InChIKeyIMBRPUIKUDDXHL-UHFFFAOYSA-N
XLogP6.25
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.01
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-[2-(3-chlorophenoxy)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[[1-[2-(3-chlorophenoxy)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid (CID 59369053) is 3-[4-[[1-[2-(3-chlorophenoxy)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[1-[2-(3-chlorophenoxy)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[[1-[2-(3-chlorophenoxy)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid is Cc1c(CNc2ccc(CCC(=O)O)c(F)c2)ccc2c1N(CCOc1cccc(Cl)c1)CCC2.
What is the InChIKey of 3-[4-[[1-[2-(3-chlorophenoxy)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid?
The InChIKey is IMBRPUIKUDDXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN2O3/c1-19-22(18-31-24-11-9-20(26(30)17-24)10-12-27(33)34)8-7-21-4-3-13-32(28(19)21)14-15-35-25-6-2-5-23(29)16-25/h2,5-9,11,16-17,31H,3-4,10,12-15,18H2,1H3,(H,33,34).
What are the key properties of 3-[4-[[1-[2-(3-chlorophenoxy)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid?
3-[4-[[1-[2-(3-chlorophenoxy)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid has a molecular weight of 497.01 g/mol, XLogP of 6.25, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[1-[2-(3-chlorophenoxy)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid is sourced from PubChem (CID 59369053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).