3-[2-fluoro-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoic acid

C27H29FN2O3 — CID 24808572

IUPAC3-[2-fluoro-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NCc2cccc3c2CCCN3CCOc2ccccc2)cc1F
InChIInChI=1S/C27H29FN2O3/c28-25-18-22(13-11-20(25)12-14-27(31)32)29-19-21-6-4-10-26-24(21)9-5-15-30(26)16-17-33-23-7-2-1-3-8-23/h1-4,6-8,10-11,13,18,29H,5,9,12,14-17,19H2,(H,31,32)
InChIKeyVENOXIKBBUVHRY-UHFFFAOYSA-N
MW448.54 g/mol
LogP5.29
Rot. Bonds10

About 3-[2-fluoro-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoic acid

3-[2-fluoro-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoic acid (PubChem CID 24808572) has the molecular formula C27H29FN2O3 and a molecular weight of 448.54 g/mol. Its IUPAC name is 3-[2-fluoro-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoic acid
PubChem CID24808572
Molecular FormulaC27H29FN2O3
Molecular Weight448.54 g/mol
Exact Mass448.22
IUPAC Name3-[2-fluoro-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NCc2cccc3c2CCCN3CCOc2ccccc2)cc1F
InChIInChI=1S/C27H29FN2O3/c28-25-18-22(13-11-20(25)12-14-27(31)32)29-19-21-6-4-10-26-24(21)9-5-15-30(26)16-17-33-23-7-2-1-3-8-23/h1-4,6-8,10-11,13,18,29H,5,9,12,14-17,19H2,(H,31,32)
InChIKeyVENOXIKBBUVHRY-UHFFFAOYSA-N
XLogP5.29
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.54
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[2-fluoro-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoic acid 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
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-(4-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoate
CID 59368968
2-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenoxy]acetic acid
CID 59368598
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
3-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]-3-phenylpropanoic acid
CID 59369182
3-[4-[[3-[2,6-dimethyl-4-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid
CID 12002200
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
sodium 2,2-difluoro-3-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methoxy]phenyl]propanoate
CID 59368895
3-[4-[[1-[2-(3-chlorophenyl)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid
CID 59368681
ethyl 3-[4-[(1-benzyl-3,4-dihydro-2H-quinolin-5-yl)methoxy]-2-fluorophenyl]propanoate
CID 59368702

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoic acid?
The IUPAC name of 3-[2-fluoro-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoic acid (CID 24808572) is 3-[2-fluoro-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-fluoro-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[2-fluoro-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoic acid is O=C(O)CCc1ccc(NCc2cccc3c2CCCN3CCOc2ccccc2)cc1F.
What is the InChIKey of 3-[2-fluoro-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoic acid?
The InChIKey is VENOXIKBBUVHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O3/c28-25-18-22(13-11-20(25)12-14-27(31)32)29-19-21-6-4-10-26-24(21)9-5-15-30(26)16-17-33-23-7-2-1-3-8-23/h1-4,6-8,10-11,13,18,29H,5,9,12,14-17,19H2,(H,31,32).
What are the key properties of 3-[2-fluoro-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoic acid?
3-[2-fluoro-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoic acid has a molecular weight of 448.54 g/mol, XLogP of 5.29, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoic acid is sourced from PubChem (CID 24808572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).