2-[[3-[[2-methoxy-4-(2H-tetrazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline

C25H21N5O3 — CID 15015299

IUPAC2-[[3-[[2-methoxy-4-(2H-tetrazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline
SMILESCOc1cc(-c2nn[nH]n2)ccc1OCc1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C25H21N5O3/c1-31-24-14-19(25-27-29-30-28-25)10-12-23(24)33-15-17-5-4-7-21(13-17)32-16-20-11-9-18-6-2-3-8-22(18)26-20/h2-14H,15-16H2,1H3,(H,27,28,29,30)
InChIKeyKZSIKEBULXUPOH-UHFFFAOYSA-N
MW439.48 g/mol
LogP4.58
Rot. Bonds8

About 2-[[3-[[2-methoxy-4-(2H-tetrazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline

2-[[3-[[2-methoxy-4-(2H-tetrazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline (PubChem CID 15015299) has the molecular formula C25H21N5O3 and a molecular weight of 439.48 g/mol. Its IUPAC name is 2-[[3-[[2-methoxy-4-(2H-tetrazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline.

Molecular Properties

Compound Name2-[[3-[[2-methoxy-4-(2H-tetrazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline
PubChem CID15015299
Molecular FormulaC25H21N5O3
Molecular Weight439.48 g/mol
Exact Mass439.16
IUPAC Name2-[[3-[[2-methoxy-4-(2H-tetrazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline
SMILESCOc1cc(-c2nn[nH]n2)ccc1OCc1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C25H21N5O3/c1-31-24-14-19(25-27-29-30-28-25)10-12-23(24)33-15-17-5-4-7-21(13-17)32-16-20-11-9-18-6-2-3-8-22(18)26-20/h2-14H,15-16H2,1H3,(H,27,28,29,30)
InChIKeyKZSIKEBULXUPOH-UHFFFAOYSA-N
XLogP4.58
TPSA95.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[2-methoxy-4-(2H-tetrazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline?
The IUPAC name of 2-[[3-[[2-methoxy-4-(2H-tetrazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline (CID 15015299) is 2-[[3-[[2-methoxy-4-(2H-tetrazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline.
What is the SMILES notation for 2-[[3-[[2-methoxy-4-(2H-tetrazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline?
The canonical SMILES for 2-[[3-[[2-methoxy-4-(2H-tetrazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline is COc1cc(-c2nn[nH]n2)ccc1OCc1cccc(OCc2ccc3ccccc3n2)c1.
What is the InChIKey of 2-[[3-[[2-methoxy-4-(2H-tetrazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline?
The InChIKey is KZSIKEBULXUPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O3/c1-31-24-14-19(25-27-29-30-28-25)10-12-23(24)33-15-17-5-4-7-21(13-17)32-16-20-11-9-18-6-2-3-8-22(18)26-20/h2-14H,15-16H2,1H3,(H,27,28,29,30).
What are the key properties of 2-[[3-[[2-methoxy-4-(2H-tetrazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline?
2-[[3-[[2-methoxy-4-(2H-tetrazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline has a molecular weight of 439.48 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[2-methoxy-4-(2H-tetrazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline is sourced from PubChem (CID 15015299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).