4-phenyl-5-[3-(quinolin-2-ylmethoxy)phenyl]pentanoic acid

C27H25NO3 — CID 14742709

IUPAC4-phenyl-5-[3-(quinolin-2-ylmethoxy)phenyl]pentanoic acid
SMILESO=C(O)CCC(Cc1cccc(OCc2ccc3ccccc3n2)c1)c1ccccc1
InChIInChI=1S/C27H25NO3/c29-27(30)16-14-23(21-8-2-1-3-9-21)17-20-7-6-11-25(18-20)31-19-24-15-13-22-10-4-5-12-26(22)28-24/h1-13,15,18,23H,14,16-17,19H2,(H,29,30)
InChIKeyUZXVBSXBLGXEIU-UHFFFAOYSA-N
MW411.50 g/mol
LogP6.00
Rot. Bonds9

About 4-phenyl-5-[3-(quinolin-2-ylmethoxy)phenyl]pentanoic acid

4-phenyl-5-[3-(quinolin-2-ylmethoxy)phenyl]pentanoic acid (PubChem CID 14742709) has the molecular formula C27H25NO3 and a molecular weight of 411.50 g/mol. Its IUPAC name is 4-phenyl-5-[3-(quinolin-2-ylmethoxy)phenyl]pentanoic acid.

Molecular Properties

Compound Name4-phenyl-5-[3-(quinolin-2-ylmethoxy)phenyl]pentanoic acid
PubChem CID14742709
Molecular FormulaC27H25NO3
Molecular Weight411.50 g/mol
Exact Mass411.18
IUPAC Name4-phenyl-5-[3-(quinolin-2-ylmethoxy)phenyl]pentanoic acid
SMILESO=C(O)CCC(Cc1cccc(OCc2ccc3ccccc3n2)c1)c1ccccc1
InChIInChI=1S/C27H25NO3/c29-27(30)16-14-23(21-8-2-1-3-9-21)17-20-7-6-11-25(18-20)31-19-24-15-13-22-10-4-5-12-26(22)28-24/h1-13,15,18,23H,14,16-17,19H2,(H,29,30)
InChIKeyUZXVBSXBLGXEIU-UHFFFAOYSA-N
XLogP6.00
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-5-[3-(quinolin-2-ylmethoxy)phenyl]pentanoic acid?
The IUPAC name of 4-phenyl-5-[3-(quinolin-2-ylmethoxy)phenyl]pentanoic acid (CID 14742709) is 4-phenyl-5-[3-(quinolin-2-ylmethoxy)phenyl]pentanoic acid.
What is the SMILES notation for 4-phenyl-5-[3-(quinolin-2-ylmethoxy)phenyl]pentanoic acid?
The canonical SMILES for 4-phenyl-5-[3-(quinolin-2-ylmethoxy)phenyl]pentanoic acid is O=C(O)CCC(Cc1cccc(OCc2ccc3ccccc3n2)c1)c1ccccc1.
What is the InChIKey of 4-phenyl-5-[3-(quinolin-2-ylmethoxy)phenyl]pentanoic acid?
The InChIKey is UZXVBSXBLGXEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO3/c29-27(30)16-14-23(21-8-2-1-3-9-21)17-20-7-6-11-25(18-20)31-19-24-15-13-22-10-4-5-12-26(22)28-24/h1-13,15,18,23H,14,16-17,19H2,(H,29,30).
What are the key properties of 4-phenyl-5-[3-(quinolin-2-ylmethoxy)phenyl]pentanoic acid?
4-phenyl-5-[3-(quinolin-2-ylmethoxy)phenyl]pentanoic acid has a molecular weight of 411.50 g/mol, XLogP of 6.00, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-5-[3-(quinolin-2-ylmethoxy)phenyl]pentanoic acid is sourced from PubChem (CID 14742709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).