tetrazol-2-yl 2-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]acetate

C26H21N5O4 — CID 57057491

IUPACtetrazol-2-yl 2-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]acetate
SMILESO=C(Cc1ccccc1COc1cccc(OCc2ccc3ccccc3n2)c1)On1ncnn1
InChIInChI=1S/C26H21N5O4/c32-26(35-31-28-18-27-30-31)14-20-7-1-2-8-21(20)16-33-23-9-5-10-24(15-23)34-17-22-13-12-19-6-3-4-11-25(19)29-22/h1-13,15,18H,14,16-17H2
InChIKeyDUDMYINLOUGERE-UHFFFAOYSA-N
MW467.49 g/mol
LogP3.58
Rot. Bonds9

About tetrazol-2-yl 2-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]acetate

tetrazol-2-yl 2-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]acetate (PubChem CID 57057491) has the molecular formula C26H21N5O4 and a molecular weight of 467.49 g/mol. Its IUPAC name is tetrazol-2-yl 2-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]acetate.

Molecular Properties

Compound Nametetrazol-2-yl 2-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]acetate
PubChem CID57057491
Molecular FormulaC26H21N5O4
Molecular Weight467.49 g/mol
Exact Mass467.16
IUPAC Nametetrazol-2-yl 2-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]acetate
SMILESO=C(Cc1ccccc1COc1cccc(OCc2ccc3ccccc3n2)c1)On1ncnn1
InChIInChI=1S/C26H21N5O4/c32-26(35-31-28-18-27-30-31)14-20-7-1-2-8-21(20)16-33-23-9-5-10-24(15-23)34-17-22-13-12-19-6-3-4-11-25(19)29-22/h1-13,15,18H,14,16-17H2
InChIKeyDUDMYINLOUGERE-UHFFFAOYSA-N
XLogP3.58
TPSA101.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.49
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ester_of_HOBT', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]acetic acid
CID 22241469
2-[[3-[(2-ethylphenyl)methoxy]phenoxy]methyl]quinoline
CID 18727386
2-methyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid
CID 22616027
1-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propan-2-one
CID 59117230
3-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propanoic acid
CID 57172256
[3-(quinolin-2-ylmethoxy)phenyl]boronic acid
CID 43327889
1,1-dimethyl-3-[3-(quinolin-2-ylmethoxy)phenyl]urea
CID 67888713
2-[[4-[[2-(chloromethyl)phenyl]methoxy]phenoxy]methyl]quinoline
CID 14650385
2-methyl-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid
CID 22616018
1-[3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]ethenol
CID 21014235
2-[[3-(bromomethyl)phenoxy]methyl]quinoline
CID 43324683
2-chloro-5-(quinolin-2-ylmethoxy)benzoic acid
CID 110168584

Frequently Asked Questions

What is the IUPAC name of tetrazol-2-yl 2-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]acetate?
The IUPAC name of tetrazol-2-yl 2-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]acetate (CID 57057491) is tetrazol-2-yl 2-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]acetate.
What is the SMILES notation for tetrazol-2-yl 2-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]acetate?
The canonical SMILES for tetrazol-2-yl 2-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]acetate is O=C(Cc1ccccc1COc1cccc(OCc2ccc3ccccc3n2)c1)On1ncnn1.
What is the InChIKey of tetrazol-2-yl 2-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]acetate?
The InChIKey is DUDMYINLOUGERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O4/c32-26(35-31-28-18-27-30-31)14-20-7-1-2-8-21(20)16-33-23-9-5-10-24(15-23)34-17-22-13-12-19-6-3-4-11-25(19)29-22/h1-13,15,18H,14,16-17H2.
What are the key properties of tetrazol-2-yl 2-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]acetate?
tetrazol-2-yl 2-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]acetate has a molecular weight of 467.49 g/mol, XLogP of 3.58, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tetrazol-2-yl 2-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]acetate is sourced from PubChem (CID 57057491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).