3-[4-(quinolin-2-ylmethoxy)phenyl]-6-(2H-tetrazol-5-yl)hexanoic acid

C23H23N5O3 — CID 14750554

IUPAC3-[4-(quinolin-2-ylmethoxy)phenyl]-6-(2H-tetrazol-5-yl)hexanoic acid
SMILESO=C(O)CC(CCCc1nn[nH]n1)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C23H23N5O3/c29-23(30)14-18(5-3-7-22-25-27-28-26-22)16-9-12-20(13-10-16)31-15-19-11-8-17-4-1-2-6-21(17)24-19/h1-2,4,6,8-13,18H,3,5,7,14-15H2,(H,29,30)(H,25,26,27,28)
InChIKeyMVNPFEDLTJAHPT-UHFFFAOYSA-N
MW417.47 g/mol
LogP3.91
Rot. Bonds10

About 3-[4-(quinolin-2-ylmethoxy)phenyl]-6-(2H-tetrazol-5-yl)hexanoic acid

3-[4-(quinolin-2-ylmethoxy)phenyl]-6-(2H-tetrazol-5-yl)hexanoic acid (PubChem CID 14750554) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is 3-[4-(quinolin-2-ylmethoxy)phenyl]-6-(2H-tetrazol-5-yl)hexanoic acid.

Molecular Properties

Compound Name3-[4-(quinolin-2-ylmethoxy)phenyl]-6-(2H-tetrazol-5-yl)hexanoic acid
PubChem CID14750554
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name3-[4-(quinolin-2-ylmethoxy)phenyl]-6-(2H-tetrazol-5-yl)hexanoic acid
SMILESO=C(O)CC(CCCc1nn[nH]n1)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C23H23N5O3/c29-23(30)14-18(5-3-7-22-25-27-28-26-22)16-9-12-20(13-10-16)31-15-19-11-8-17-4-1-2-6-21(17)24-19/h1-2,4,6,8-13,18H,3,5,7,14-15H2,(H,29,30)(H,25,26,27,28)
InChIKeyMVNPFEDLTJAHPT-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-[4-(quinolin-2-ylmethoxy)phenyl]-6-(2H-tetrazol-5-yl)hexanoic acid?
The IUPAC name of 3-[4-(quinolin-2-ylmethoxy)phenyl]-6-(2H-tetrazol-5-yl)hexanoic acid (CID 14750554) is 3-[4-(quinolin-2-ylmethoxy)phenyl]-6-(2H-tetrazol-5-yl)hexanoic acid.
What is the SMILES notation for 3-[4-(quinolin-2-ylmethoxy)phenyl]-6-(2H-tetrazol-5-yl)hexanoic acid?
The canonical SMILES for 3-[4-(quinolin-2-ylmethoxy)phenyl]-6-(2H-tetrazol-5-yl)hexanoic acid is O=C(O)CC(CCCc1nn[nH]n1)c1ccc(OCc2ccc3ccccc3n2)cc1.
What is the InChIKey of 3-[4-(quinolin-2-ylmethoxy)phenyl]-6-(2H-tetrazol-5-yl)hexanoic acid?
The InChIKey is MVNPFEDLTJAHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c29-23(30)14-18(5-3-7-22-25-27-28-26-22)16-9-12-20(13-10-16)31-15-19-11-8-17-4-1-2-6-21(17)24-19/h1-2,4,6,8-13,18H,3,5,7,14-15H2,(H,29,30)(H,25,26,27,28).
What are the key properties of 3-[4-(quinolin-2-ylmethoxy)phenyl]-6-(2H-tetrazol-5-yl)hexanoic acid?
3-[4-(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-[4-(quinolin-2-ylmethoxy)phenyl]-6-(2H-tetrazol-5-yl)hexanoic acid is sourced from PubChem (CID 14750554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).