5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)-3-trityltriazole-4-carboxylic acid

C32H27N3O3 — CID 159602308

IUPAC5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)-3-trityltriazole-4-carboxylic acid
SMILESO=C(O)c1c(Oc2ccc3c(c2)CCCC3)nnn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H27N3O3/c36-31(37)29-30(38-28-21-20-23-12-10-11-13-24(23)22-28)33-34-35(29)32(25-14-4-1-5-15-25,26-16-6-2-7-17-26)27-18-8-3-9-19-27/h1-9,14-22H,10-13H2,(H,36,37)
InChIKeyBKGULHIHKFGFFS-UHFFFAOYSA-N
MW501.59 g/mol
LogP6.49
Rot. Bonds7

About 5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)-3-trityltriazole-4-carboxylic acid

5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)-3-trityltriazole-4-carboxylic acid (PubChem CID 159602308) has the molecular formula C32H27N3O3 and a molecular weight of 501.59 g/mol. Its IUPAC name is 5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)-3-trityltriazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)-3-trityltriazole-4-carboxylic acid
PubChem CID159602308
Molecular FormulaC32H27N3O3
Molecular Weight501.59 g/mol
Exact Mass501.21
IUPAC Name5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)-3-trityltriazole-4-carboxylic acid
SMILESO=C(O)c1c(Oc2ccc3c(c2)CCCC3)nnn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H27N3O3/c36-31(37)29-30(38-28-21-20-23-12-10-11-13-24(23)22-28)33-34-35(29)32(25-14-4-1-5-15-25,26-16-6-2-7-17-26)27-18-8-3-9-19-27/h1-9,14-22H,10-13H2,(H,36,37)
InChIKeyBKGULHIHKFGFFS-UHFFFAOYSA-N
XLogP6.49
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.59
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-methylpropanoyloxymethyl 5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)-3-trityltriazole-4-carboxylate
CID 159602310
5-(3,4-dichlorophenoxy)-3-trityltriazole-4-carboxylic acid
CID 160536392
6-(2,3-dihydro-1H-inden-5-yloxy)pyridazine-3-carboxylic acid
CID 60791786
4-(2,3-dihydro-1H-inden-5-yloxy)quinazolin-2-amine
CID 80874662
4-(2,3-dihydro-1H-inden-5-yloxy)pyridine-2-carboxylic acid
CID 43326034
2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)quinazolin-4-amine
CID 139991861
4-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)benzoic acid
CID 63513502
3,6-dichloro-5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)-1,2,4-triazine
CID 81036269
4-(5,6,7,8-tetrahydronaphthalen-2-yloxy)pyrimidin-5-amine
CID 79916312
1-phenyl-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propan-1-one
CID 61398636
5,6,7,8,9,10,11,12-octahydrobenzo[10]annulene-3-carboxylic acid
CID 163567467
2-(2,3-dihydro-1H-inden-5-yloxy)pyridine-3-carboximidamide
CID 28825165

Frequently Asked Questions

What is the IUPAC name of 5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)-3-trityltriazole-4-carboxylic acid?
The IUPAC name of 5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)-3-trityltriazole-4-carboxylic acid (CID 159602308) is 5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)-3-trityltriazole-4-carboxylic acid.
What is the SMILES notation for 5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)-3-trityltriazole-4-carboxylic acid?
The canonical SMILES for 5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)-3-trityltriazole-4-carboxylic acid is O=C(O)c1c(Oc2ccc3c(c2)CCCC3)nnn1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)-3-trityltriazole-4-carboxylic acid?
The InChIKey is BKGULHIHKFGFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N3O3/c36-31(37)29-30(38-28-21-20-23-12-10-11-13-24(23)22-28)33-34-35(29)32(25-14-4-1-5-15-25,26-16-6-2-7-17-26)27-18-8-3-9-19-27/h1-9,14-22H,10-13H2,(H,36,37).
What are the key properties of 5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)-3-trityltriazole-4-carboxylic acid?
5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)-3-trityltriazole-4-carboxylic acid has a molecular weight of 501.59 g/mol, XLogP of 6.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)-3-trityltriazole-4-carboxylic acid is sourced from PubChem (CID 159602308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).