2-[3,5-dimethyl-4-[2-methyl-3-[[1-(2H-tetrazol-5-ylmethyl)-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]phenoxy]ethanol

C29H32N4O3 — CID 70837679

IUPAC2-[3,5-dimethyl-4-[2-methyl-3-[[1-(2H-tetrazol-5-ylmethyl)-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]phenoxy]ethanol
SMILESCc1cc(OCCO)cc(C)c1-c1cccc(COc2ccc3c(c2)CCC3Cc2nn[nH]n2)c1C
InChIInChI=1S/C29H32N4O3/c1-18-13-25(35-12-11-34)14-19(2)29(18)26-6-4-5-23(20(26)3)17-36-24-9-10-27-21(15-24)7-8-22(27)16-28-30-32-33-31-28/h4-6,9-10,13-15,22,34H,7-8,11-12,16-17H2,1-3H3,(H,30,31,32,33)
InChIKeyZQVHPSXZVHWYSG-UHFFFAOYSA-N
MW484.60 g/mol
LogP5.01
Rot. Bonds9

About 2-[3,5-dimethyl-4-[2-methyl-3-[[1-(2H-tetrazol-5-ylmethyl)-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]phenoxy]ethanol

2-[3,5-dimethyl-4-[2-methyl-3-[[1-(2H-tetrazol-5-ylmethyl)-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]phenoxy]ethanol (PubChem CID 70837679) has the molecular formula C29H32N4O3 and a molecular weight of 484.60 g/mol. Its IUPAC name is 2-[3,5-dimethyl-4-[2-methyl-3-[[1-(2H-tetrazol-5-ylmethyl)-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]phenoxy]ethanol.

Molecular Properties

Compound Name2-[3,5-dimethyl-4-[2-methyl-3-[[1-(2H-tetrazol-5-ylmethyl)-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]phenoxy]ethanol
PubChem CID70837679
Molecular FormulaC29H32N4O3
Molecular Weight484.60 g/mol
Exact Mass484.25
IUPAC Name2-[3,5-dimethyl-4-[2-methyl-3-[[1-(2H-tetrazol-5-ylmethyl)-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]phenoxy]ethanol
SMILESCc1cc(OCCO)cc(C)c1-c1cccc(COc2ccc3c(c2)CCC3Cc2nn[nH]n2)c1C
InChIInChI=1S/C29H32N4O3/c1-18-13-25(35-12-11-34)14-19(2)29(18)26-6-4-5-23(20(26)3)17-36-24-9-10-27-21(15-24)7-8-22(27)16-28-30-32-33-31-28/h4-6,9-10,13-15,22,34H,7-8,11-12,16-17H2,1-3H3,(H,30,31,32,33)
InChIKeyZQVHPSXZVHWYSG-UHFFFAOYSA-N
XLogP5.01
TPSA93.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-4-[2-methyl-3-[[1-(2H-tetrazol-5-ylmethyl)-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]phenoxy]ethanol?
The IUPAC name of 2-[3,5-dimethyl-4-[2-methyl-3-[[1-(2H-tetrazol-5-ylmethyl)-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]phenoxy]ethanol (CID 70837679) is 2-[3,5-dimethyl-4-[2-methyl-3-[[1-(2H-tetrazol-5-ylmethyl)-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]phenoxy]ethanol.
What is the SMILES notation for 2-[3,5-dimethyl-4-[2-methyl-3-[[1-(2H-tetrazol-5-ylmethyl)-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]phenoxy]ethanol?
The canonical SMILES for 2-[3,5-dimethyl-4-[2-methyl-3-[[1-(2H-tetrazol-5-ylmethyl)-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]phenoxy]ethanol is Cc1cc(OCCO)cc(C)c1-c1cccc(COc2ccc3c(c2)CCC3Cc2nn[nH]n2)c1C.
What is the InChIKey of 2-[3,5-dimethyl-4-[2-methyl-3-[[1-(2H-tetrazol-5-ylmethyl)-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]phenoxy]ethanol?
The InChIKey is ZQVHPSXZVHWYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3/c1-18-13-25(35-12-11-34)14-19(2)29(18)26-6-4-5-23(20(26)3)17-36-24-9-10-27-21(15-24)7-8-22(27)16-28-30-32-33-31-28/h4-6,9-10,13-15,22,34H,7-8,11-12,16-17H2,1-3H3,(H,30,31,32,33).
What are the key properties of 2-[3,5-dimethyl-4-[2-methyl-3-[[1-(2H-tetrazol-5-ylmethyl)-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]phenoxy]ethanol?
2-[3,5-dimethyl-4-[2-methyl-3-[[1-(2H-tetrazol-5-ylmethyl)-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]phenoxy]ethanol has a molecular weight of 484.60 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-4-[2-methyl-3-[[1-(2H-tetrazol-5-ylmethyl)-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]phenoxy]ethanol is sourced from PubChem (CID 70837679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).