2-[4-methyl-2,6-bis[4-(2H-tetrazol-5-yl)phenyl]phenoxy]ethanol

C23H20N8O2 — CID 71524013

IUPAC2-[4-methyl-2,6-bis[4-(2H-tetrazol-5-yl)phenyl]phenoxy]ethanol
SMILESCc1cc(-c2ccc(-c3nn[nH]n3)cc2)c(OCCO)c(-c2ccc(-c3nn[nH]n3)cc2)c1
InChIInChI=1S/C23H20N8O2/c1-14-12-19(15-2-6-17(7-3-15)22-24-28-29-25-22)21(33-11-10-32)20(13-14)16-4-8-18(9-5-16)23-26-30-31-27-23/h2-9,12-13,32H,10-11H2,1H3,(H,24,25,28,29)(H,26,27,30,31)
InChIKeyCIGFGSRIBWJNFN-UHFFFAOYSA-N
MW440.47 g/mol
LogP3.06
Rot. Bonds7

About 2-[4-methyl-2,6-bis[4-(2H-tetrazol-5-yl)phenyl]phenoxy]ethanol

2-[4-methyl-2,6-bis[4-(2H-tetrazol-5-yl)phenyl]phenoxy]ethanol (PubChem CID 71524013) has the molecular formula C23H20N8O2 and a molecular weight of 440.47 g/mol. Its IUPAC name is 2-[4-methyl-2,6-bis[4-(2H-tetrazol-5-yl)phenyl]phenoxy]ethanol.

Molecular Properties

Compound Name2-[4-methyl-2,6-bis[4-(2H-tetrazol-5-yl)phenyl]phenoxy]ethanol
PubChem CID71524013
Molecular FormulaC23H20N8O2
Molecular Weight440.47 g/mol
Exact Mass440.17
IUPAC Name2-[4-methyl-2,6-bis[4-(2H-tetrazol-5-yl)phenyl]phenoxy]ethanol
SMILESCc1cc(-c2ccc(-c3nn[nH]n3)cc2)c(OCCO)c(-c2ccc(-c3nn[nH]n3)cc2)c1
InChIInChI=1S/C23H20N8O2/c1-14-12-19(15-2-6-17(7-3-15)22-24-28-29-25-22)21(33-11-10-32)20(13-14)16-4-8-18(9-5-16)23-26-30-31-27-23/h2-9,12-13,32H,10-11H2,1H3,(H,24,25,28,29)(H,26,27,30,31)
InChIKeyCIGFGSRIBWJNFN-UHFFFAOYSA-N
XLogP3.06
TPSA138.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-2,6-bis[4-(2H-tetrazol-5-yl)phenyl]phenoxy]ethanol?
The IUPAC name of 2-[4-methyl-2,6-bis[4-(2H-tetrazol-5-yl)phenyl]phenoxy]ethanol (CID 71524013) is 2-[4-methyl-2,6-bis[4-(2H-tetrazol-5-yl)phenyl]phenoxy]ethanol.
What is the SMILES notation for 2-[4-methyl-2,6-bis[4-(2H-tetrazol-5-yl)phenyl]phenoxy]ethanol?
The canonical SMILES for 2-[4-methyl-2,6-bis[4-(2H-tetrazol-5-yl)phenyl]phenoxy]ethanol is Cc1cc(-c2ccc(-c3nn[nH]n3)cc2)c(OCCO)c(-c2ccc(-c3nn[nH]n3)cc2)c1.
What is the InChIKey of 2-[4-methyl-2,6-bis[4-(2H-tetrazol-5-yl)phenyl]phenoxy]ethanol?
The InChIKey is CIGFGSRIBWJNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N8O2/c1-14-12-19(15-2-6-17(7-3-15)22-24-28-29-25-22)21(33-11-10-32)20(13-14)16-4-8-18(9-5-16)23-26-30-31-27-23/h2-9,12-13,32H,10-11H2,1H3,(H,24,25,28,29)(H,26,27,30,31).
What are the key properties of 2-[4-methyl-2,6-bis[4-(2H-tetrazol-5-yl)phenyl]phenoxy]ethanol?
2-[4-methyl-2,6-bis[4-(2H-tetrazol-5-yl)phenyl]phenoxy]ethanol has a molecular weight of 440.47 g/mol, XLogP of 3.06, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-2,6-bis[4-(2H-tetrazol-5-yl)phenyl]phenoxy]ethanol is sourced from PubChem (CID 71524013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).