3-[4-[(1-benzyl-3,4-dihydro-2H-quinolin-8-yl)oxymethyl]phenyl]propanoic acid

C26H27NO3 — CID 59368535

IUPAC3-[4-[(1-benzyl-3,4-dihydro-2H-quinolin-8-yl)oxymethyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(COc2cccc3c2N(Cc2ccccc2)CCC3)cc1
InChIInChI=1S/C26H27NO3/c28-25(29)16-15-20-11-13-22(14-12-20)19-30-24-10-4-8-23-9-5-17-27(26(23)24)18-21-6-2-1-3-7-21/h1-4,6-8,10-14H,5,9,15-19H2,(H,28,29)
InChIKeyRAYBVVXRTFGSIU-UHFFFAOYSA-N
MW401.51 g/mol
LogP5.24
Rot. Bonds8

About 3-[4-[(1-benzyl-3,4-dihydro-2H-quinolin-8-yl)oxymethyl]phenyl]propanoic acid

3-[4-[(1-benzyl-3,4-dihydro-2H-quinolin-8-yl)oxymethyl]phenyl]propanoic acid (PubChem CID 59368535) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is 3-[4-[(1-benzyl-3,4-dihydro-2H-quinolin-8-yl)oxymethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(1-benzyl-3,4-dihydro-2H-quinolin-8-yl)oxymethyl]phenyl]propanoic acid
PubChem CID59368535
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Name3-[4-[(1-benzyl-3,4-dihydro-2H-quinolin-8-yl)oxymethyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(COc2cccc3c2N(Cc2ccccc2)CCC3)cc1
InChIInChI=1S/C26H27NO3/c28-25(29)16-15-20-11-13-22(14-12-20)19-30-24-10-4-8-23-9-5-17-27(26(23)24)18-21-6-2-1-3-7-21/h1-4,6-8,10-14H,5,9,15-19H2,(H,28,29)
InChIKeyRAYBVVXRTFGSIU-UHFFFAOYSA-N
XLogP5.24
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1-benzyl-3,4-dihydro-2H-quinolin-8-yl)oxymethyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(1-benzyl-3,4-dihydro-2H-quinolin-8-yl)oxymethyl]phenyl]propanoic acid (CID 59368535) is 3-[4-[(1-benzyl-3,4-dihydro-2H-quinolin-8-yl)oxymethyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(1-benzyl-3,4-dihydro-2H-quinolin-8-yl)oxymethyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(1-benzyl-3,4-dihydro-2H-quinolin-8-yl)oxymethyl]phenyl]propanoic acid is O=C(O)CCc1ccc(COc2cccc3c2N(Cc2ccccc2)CCC3)cc1.
What is the InChIKey of 3-[4-[(1-benzyl-3,4-dihydro-2H-quinolin-8-yl)oxymethyl]phenyl]propanoic acid?
The InChIKey is RAYBVVXRTFGSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO3/c28-25(29)16-15-20-11-13-22(14-12-20)19-30-24-10-4-8-23-9-5-17-27(26(23)24)18-21-6-2-1-3-7-21/h1-4,6-8,10-14H,5,9,15-19H2,(H,28,29).
What are the key properties of 3-[4-[(1-benzyl-3,4-dihydro-2H-quinolin-8-yl)oxymethyl]phenyl]propanoic acid?
3-[4-[(1-benzyl-3,4-dihydro-2H-quinolin-8-yl)oxymethyl]phenyl]propanoic acid has a molecular weight of 401.51 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1-benzyl-3,4-dihydro-2H-quinolin-8-yl)oxymethyl]phenyl]propanoic acid is sourced from PubChem (CID 59368535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).