[4-(tetrazol-1-yl)phenyl] (2S)-2-(3,5-dimethylphenoxy)propanoate

C18H18N4O3 — CID 26822159

IUPAC[4-(tetrazol-1-yl)phenyl] (2S)-2-(3,5-dimethylphenoxy)propanoate
SMILESCc1cc(C)cc(O[C@@H](C)C(=O)Oc2ccc(-n3cnnn3)cc2)c1
InChIInChI=1S/C18H18N4O3/c1-12-8-13(2)10-17(9-12)24-14(3)18(23)25-16-6-4-15(5-7-16)22-11-19-20-21-22/h4-11,14H,1-3H3/t14-/m0/s1
InChIKeyAMWPNLRKZLJYOI-AWEZNQCLSA-N
MW338.37 g/mol
LogP2.65
Rot. Bonds5

About [4-(tetrazol-1-yl)phenyl] (2S)-2-(3,5-dimethylphenoxy)propanoate

[4-(tetrazol-1-yl)phenyl] (2S)-2-(3,5-dimethylphenoxy)propanoate (PubChem CID 26822159) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is [4-(tetrazol-1-yl)phenyl] (2S)-2-(3,5-dimethylphenoxy)propanoate.

Molecular Properties

Compound Name[4-(tetrazol-1-yl)phenyl] (2S)-2-(3,5-dimethylphenoxy)propanoate
PubChem CID26822159
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name[4-(tetrazol-1-yl)phenyl] (2S)-2-(3,5-dimethylphenoxy)propanoate
SMILESCc1cc(C)cc(O[C@@H](C)C(=O)Oc2ccc(-n3cnnn3)cc2)c1
InChIInChI=1S/C18H18N4O3/c1-12-8-13(2)10-17(9-12)24-14(3)18(23)25-16-6-4-15(5-7-16)22-11-19-20-21-22/h4-11,14H,1-3H3/t14-/m0/s1
InChIKeyAMWPNLRKZLJYOI-AWEZNQCLSA-N
XLogP2.65
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-[4-(tetrazol-1-yl)phenoxy]propanoic acid
CID 6485344
[4-(tetrazol-1-yl)phenyl] 2,2-diphenylacetate
CID 4815617
N-cycloheptyl-2-[4-(tetrazol-1-yl)phenoxy]propanamide
CID 46633897
2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(tetrazol-1-yl)phenyl]propanamide
CID 20894851
(2S)-2-[3-(tetrazol-1-yl)phenoxy]propanoic acid
CID 7026167
1-(4-methylpiperazin-1-yl)-2-[4-(tetrazol-1-yl)phenoxy]propan-1-one
CID 45148172
(2R)-1-(4-methylpiperazin-1-yl)-2-[4-(tetrazol-1-yl)phenoxy]propan-1-one
CID 35329909
[4-(tetrazol-1-yl)phenyl] 4-methoxybenzoate
CID 20896810
[3-(tetrazol-1-yl)phenyl] 3,5-dimethylbenzoate
CID 4822212
N-(4-acetylphenyl)-2-[4-(tetrazol-1-yl)phenoxy]propanamide
CID 42903595
[4-(tetrazol-1-yl)phenyl] 5-methylthiophene-2-carboxylate
CID 26241893
N-[2-(difluoromethoxy)phenyl]-2-[4-(tetrazol-1-yl)phenoxy]propanamide
CID 46633898

Frequently Asked Questions

What is the IUPAC name of [4-(tetrazol-1-yl)phenyl] (2S)-2-(3,5-dimethylphenoxy)propanoate?
The IUPAC name of [4-(tetrazol-1-yl)phenyl] (2S)-2-(3,5-dimethylphenoxy)propanoate (CID 26822159) is [4-(tetrazol-1-yl)phenyl] (2S)-2-(3,5-dimethylphenoxy)propanoate.
What is the SMILES notation for [4-(tetrazol-1-yl)phenyl] (2S)-2-(3,5-dimethylphenoxy)propanoate?
The canonical SMILES for [4-(tetrazol-1-yl)phenyl] (2S)-2-(3,5-dimethylphenoxy)propanoate is Cc1cc(C)cc(O[C@@H](C)C(=O)Oc2ccc(-n3cnnn3)cc2)c1.
What is the InChIKey of [4-(tetrazol-1-yl)phenyl] (2S)-2-(3,5-dimethylphenoxy)propanoate?
The InChIKey is AMWPNLRKZLJYOI-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-12-8-13(2)10-17(9-12)24-14(3)18(23)25-16-6-4-15(5-7-16)22-11-19-20-21-22/h4-11,14H,1-3H3/t14-/m0/s1.
What are the key properties of [4-(tetrazol-1-yl)phenyl] (2S)-2-(3,5-dimethylphenoxy)propanoate?
[4-(tetrazol-1-yl)phenyl] (2S)-2-(3,5-dimethylphenoxy)propanoate has a molecular weight of 338.37 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(tetrazol-1-yl)phenyl] (2S)-2-(3,5-dimethylphenoxy)propanoate is sourced from PubChem (CID 26822159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).