7-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-2-(2H-tetrazol-5-yl)chromen-4-one

C27H19N5O4 — CID 14842367

IUPAC7-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-2-(2H-tetrazol-5-yl)chromen-4-one
SMILESO=c1cc(-c2nn[nH]n2)oc2cc(COc3cccc(OCc4ccc5ccccc5n4)c3)ccc12
InChIInChI=1S/C27H19N5O4/c33-24-14-26(27-29-31-32-30-27)36-25-12-17(8-11-22(24)25)15-34-20-5-3-6-21(13-20)35-16-19-10-9-18-4-1-2-7-23(18)28-19/h1-14H,15-16H2,(H,29,30,31,32)
InChIKeyITPYWCGXKSNRBY-UHFFFAOYSA-N
MW477.48 g/mol
LogP4.68
Rot. Bonds7

About 7-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-2-(2H-tetrazol-5-yl)chromen-4-one

7-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-2-(2H-tetrazol-5-yl)chromen-4-one (PubChem CID 14842367) has the molecular formula C27H19N5O4 and a molecular weight of 477.48 g/mol. Its IUPAC name is 7-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-2-(2H-tetrazol-5-yl)chromen-4-one.

Molecular Properties

Compound Name7-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-2-(2H-tetrazol-5-yl)chromen-4-one
PubChem CID14842367
Molecular FormulaC27H19N5O4
Molecular Weight477.48 g/mol
Exact Mass477.14
IUPAC Name7-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-2-(2H-tetrazol-5-yl)chromen-4-one
SMILESO=c1cc(-c2nn[nH]n2)oc2cc(COc3cccc(OCc4ccc5ccccc5n4)c3)ccc12
InChIInChI=1S/C27H19N5O4/c33-24-14-26(27-29-31-32-30-27)36-25-12-17(8-11-22(24)25)15-34-20-5-3-6-21(13-20)35-16-19-10-9-18-4-1-2-7-23(18)28-19/h1-14H,15-16H2,(H,29,30,31,32)
InChIKeyITPYWCGXKSNRBY-UHFFFAOYSA-N
XLogP4.68
TPSA116.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.48
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-2-(2H-tetrazol-5-yl)chromen-4-one?
The IUPAC name of 7-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-2-(2H-tetrazol-5-yl)chromen-4-one (CID 14842367) is 7-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-2-(2H-tetrazol-5-yl)chromen-4-one.
What is the SMILES notation for 7-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-2-(2H-tetrazol-5-yl)chromen-4-one?
The canonical SMILES for 7-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-2-(2H-tetrazol-5-yl)chromen-4-one is O=c1cc(-c2nn[nH]n2)oc2cc(COc3cccc(OCc4ccc5ccccc5n4)c3)ccc12.
What is the InChIKey of 7-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-2-(2H-tetrazol-5-yl)chromen-4-one?
The InChIKey is ITPYWCGXKSNRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N5O4/c33-24-14-26(27-29-31-32-30-27)36-25-12-17(8-11-22(24)25)15-34-20-5-3-6-21(13-20)35-16-19-10-9-18-4-1-2-7-23(18)28-19/h1-14H,15-16H2,(H,29,30,31,32).
What are the key properties of 7-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-2-(2H-tetrazol-5-yl)chromen-4-one?
7-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-2-(2H-tetrazol-5-yl)chromen-4-one has a molecular weight of 477.48 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-2-(2H-tetrazol-5-yl)chromen-4-one is sourced from PubChem (CID 14842367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).