methyl 2-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]-5-(2H-tetrazol-5-ylmethyl)benzoate

C27H23N5O3 — CID 14995104

IUPACmethyl 2-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]-5-(2H-tetrazol-5-ylmethyl)benzoate
SMILESCOC(=O)c1cc(Cc2nn[nH]n2)ccc1Cc1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C27H23N5O3/c1-34-27(33)24-15-19(16-26-29-31-32-30-26)9-10-21(24)13-18-5-4-7-23(14-18)35-17-22-12-11-20-6-2-3-8-25(20)28-22/h2-12,14-15H,13,16-17H2,1H3,(H,29,30,31,32)
InChIKeyVRMROQSVTNVXFJ-UHFFFAOYSA-N
MW465.51 g/mol
LogP4.30
Rot. Bonds8

About methyl 2-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]-5-(2H-tetrazol-5-ylmethyl)benzoate

methyl 2-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]-5-(2H-tetrazol-5-ylmethyl)benzoate (PubChem CID 14995104) has the molecular formula C27H23N5O3 and a molecular weight of 465.51 g/mol. Its IUPAC name is methyl 2-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]-5-(2H-tetrazol-5-ylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]-5-(2H-tetrazol-5-ylmethyl)benzoate
PubChem CID14995104
Molecular FormulaC27H23N5O3
Molecular Weight465.51 g/mol
Exact Mass465.18
IUPAC Namemethyl 2-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]-5-(2H-tetrazol-5-ylmethyl)benzoate
SMILESCOC(=O)c1cc(Cc2nn[nH]n2)ccc1Cc1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C27H23N5O3/c1-34-27(33)24-15-19(16-26-29-31-32-30-26)9-10-21(24)13-18-5-4-7-23(14-18)35-17-22-12-11-20-6-2-3-8-25(20)28-22/h2-12,14-15H,13,16-17H2,1H3,(H,29,30,31,32)
InChIKeyVRMROQSVTNVXFJ-UHFFFAOYSA-N
XLogP4.30
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]-5-(2H-tetrazol-5-ylmethyl)benzoate?
The IUPAC name of methyl 2-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]-5-(2H-tetrazol-5-ylmethyl)benzoate (CID 14995104) is methyl 2-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]-5-(2H-tetrazol-5-ylmethyl)benzoate.
What is the SMILES notation for methyl 2-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]-5-(2H-tetrazol-5-ylmethyl)benzoate?
The canonical SMILES for methyl 2-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]-5-(2H-tetrazol-5-ylmethyl)benzoate is COC(=O)c1cc(Cc2nn[nH]n2)ccc1Cc1cccc(OCc2ccc3ccccc3n2)c1.
What is the InChIKey of methyl 2-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]-5-(2H-tetrazol-5-ylmethyl)benzoate?
The InChIKey is VRMROQSVTNVXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O3/c1-34-27(33)24-15-19(16-26-29-31-32-30-26)9-10-21(24)13-18-5-4-7-23(14-18)35-17-22-12-11-20-6-2-3-8-25(20)28-22/h2-12,14-15H,13,16-17H2,1H3,(H,29,30,31,32).
What are the key properties of methyl 2-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]-5-(2H-tetrazol-5-ylmethyl)benzoate?
methyl 2-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]-5-(2H-tetrazol-5-ylmethyl)benzoate has a molecular weight of 465.51 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]-5-(2H-tetrazol-5-ylmethyl)benzoate is sourced from PubChem (CID 14995104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).