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

C27H23N5O4 — CID 19991571

IUPACmethyl 2-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-5-(2H-tetrazol-5-ylmethyl)benzoate
SMILESCOC(=O)c1cc(Cc2nn[nH]n2)ccc1OCc1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C27H23N5O4/c1-34-27(33)23-14-18(15-26-29-31-32-30-26)9-12-25(23)36-16-19-5-4-7-22(13-19)35-17-21-11-10-20-6-2-3-8-24(20)28-21/h2-14H,15-17H2,1H3,(H,29,30,31,32)
InChIKeyHOWJVBPFVVMQML-UHFFFAOYSA-N
MW481.51 g/mol
LogP4.28
Rot. Bonds9

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

methyl 2-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-5-(2H-tetrazol-5-ylmethyl)benzoate (PubChem CID 19991571) has the molecular formula C27H23N5O4 and a molecular weight of 481.51 g/mol. Its IUPAC name is methyl 2-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-5-(2H-tetrazol-5-ylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-5-(2H-tetrazol-5-ylmethyl)benzoate
PubChem CID19991571
Molecular FormulaC27H23N5O4
Molecular Weight481.51 g/mol
Exact Mass481.18
IUPAC Namemethyl 2-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-5-(2H-tetrazol-5-ylmethyl)benzoate
SMILESCOC(=O)c1cc(Cc2nn[nH]n2)ccc1OCc1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C27H23N5O4/c1-34-27(33)23-14-18(15-26-29-31-32-30-26)9-12-25(23)36-16-19-5-4-7-22(13-19)35-17-21-11-10-20-6-2-3-8-24(20)28-21/h2-14H,15-17H2,1H3,(H,29,30,31,32)
InChIKeyHOWJVBPFVVMQML-UHFFFAOYSA-N
XLogP4.28
TPSA112.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-5-(2H-tetrazol-5-ylmethyl)benzoate?
The IUPAC name of methyl 2-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-5-(2H-tetrazol-5-ylmethyl)benzoate (CID 19991571) is methyl 2-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-5-(2H-tetrazol-5-ylmethyl)benzoate.
What is the SMILES notation for methyl 2-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-5-(2H-tetrazol-5-ylmethyl)benzoate?
The canonical SMILES for methyl 2-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-5-(2H-tetrazol-5-ylmethyl)benzoate is COC(=O)c1cc(Cc2nn[nH]n2)ccc1OCc1cccc(OCc2ccc3ccccc3n2)c1.
What is the InChIKey of methyl 2-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-5-(2H-tetrazol-5-ylmethyl)benzoate?
The InChIKey is HOWJVBPFVVMQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O4/c1-34-27(33)23-14-18(15-26-29-31-32-30-26)9-12-25(23)36-16-19-5-4-7-22(13-19)35-17-21-11-10-20-6-2-3-8-24(20)28-21/h2-14H,15-17H2,1H3,(H,29,30,31,32).
What are the key properties of methyl 2-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-5-(2H-tetrazol-5-ylmethyl)benzoate?
methyl 2-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-5-(2H-tetrazol-5-ylmethyl)benzoate has a molecular weight of 481.51 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-5-(2H-tetrazol-5-ylmethyl)benzoate is sourced from PubChem (CID 19991571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).