3-[3-(quinolin-2-ylmethoxy)phenyl]-6-(2H-tetrazol-5-yl)hexanoic acid

C23H23N5O3 — CID 14750532

IUPAC3-[3-(quinolin-2-ylmethoxy)phenyl]-6-(2H-tetrazol-5-yl)hexanoic acid
SMILESO=C(O)CC(CCCc1nn[nH]n1)c1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C23H23N5O3/c29-23(30)14-18(7-4-10-22-25-27-28-26-22)17-6-3-8-20(13-17)31-15-19-12-11-16-5-1-2-9-21(16)24-19/h1-3,5-6,8-9,11-13,18H,4,7,10,14-15H2,(H,29,30)(H,25,26,27,28)
InChIKeyDCDPXLHSZYQBTQ-UHFFFAOYSA-N
MW417.47 g/mol
LogP3.91
Rot. Bonds10

About 3-[3-(quinolin-2-ylmethoxy)phenyl]-6-(2H-tetrazol-5-yl)hexanoic acid

3-[3-(quinolin-2-ylmethoxy)phenyl]-6-(2H-tetrazol-5-yl)hexanoic acid (PubChem CID 14750532) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is 3-[3-(quinolin-2-ylmethoxy)phenyl]-6-(2H-tetrazol-5-yl)hexanoic acid.

Molecular Properties

Compound Name3-[3-(quinolin-2-ylmethoxy)phenyl]-6-(2H-tetrazol-5-yl)hexanoic acid
PubChem CID14750532
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name3-[3-(quinolin-2-ylmethoxy)phenyl]-6-(2H-tetrazol-5-yl)hexanoic acid
SMILESO=C(O)CC(CCCc1nn[nH]n1)c1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C23H23N5O3/c29-23(30)14-18(7-4-10-22-25-27-28-26-22)17-6-3-8-20(13-17)31-15-19-12-11-16-5-1-2-9-21(16)24-19/h1-3,5-6,8-9,11-13,18H,4,7,10,14-15H2,(H,29,30)(H,25,26,27,28)
InChIKeyDCDPXLHSZYQBTQ-UHFFFAOYSA-N
XLogP3.91
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(quinolin-2-ylmethoxy)phenyl]-6-(2H-tetrazol-5-yl)hexanoic acid?
The IUPAC name of 3-[3-(quinolin-2-ylmethoxy)phenyl]-6-(2H-tetrazol-5-yl)hexanoic acid (CID 14750532) is 3-[3-(quinolin-2-ylmethoxy)phenyl]-6-(2H-tetrazol-5-yl)hexanoic acid.
What is the SMILES notation for 3-[3-(quinolin-2-ylmethoxy)phenyl]-6-(2H-tetrazol-5-yl)hexanoic acid?
The canonical SMILES for 3-[3-(quinolin-2-ylmethoxy)phenyl]-6-(2H-tetrazol-5-yl)hexanoic acid is O=C(O)CC(CCCc1nn[nH]n1)c1cccc(OCc2ccc3ccccc3n2)c1.
What is the InChIKey of 3-[3-(quinolin-2-ylmethoxy)phenyl]-6-(2H-tetrazol-5-yl)hexanoic acid?
The InChIKey is DCDPXLHSZYQBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c29-23(30)14-18(7-4-10-22-25-27-28-26-22)17-6-3-8-20(13-17)31-15-19-12-11-16-5-1-2-9-21(16)24-19/h1-3,5-6,8-9,11-13,18H,4,7,10,14-15H2,(H,29,30)(H,25,26,27,28).
What are the key properties of 3-[3-(quinolin-2-ylmethoxy)phenyl]-6-(2H-tetrazol-5-yl)hexanoic acid?
3-[3-(quinolin-2-ylmethoxy)phenyl]-6-(2H-tetrazol-5-yl)hexanoic acid has a molecular weight of 417.47 g/mol, XLogP of 3.91, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(quinolin-2-ylmethoxy)phenyl]-6-(2H-tetrazol-5-yl)hexanoic acid is sourced from PubChem (CID 14750532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).