[4-(tetrazol-1-yl)phenyl] 2-(4-chloro-2-methylphenoxy)acetate

C16H13ClN4O3 — CID 4815623

IUPAC[4-(tetrazol-1-yl)phenyl] 2-(4-chloro-2-methylphenoxy)acetate
SMILESCc1cc(Cl)ccc1OCC(=O)Oc1ccc(-n2cnnn2)cc1
InChIInChI=1S/C16H13ClN4O3/c1-11-8-12(17)2-7-15(11)23-9-16(22)24-14-5-3-13(4-6-14)21-10-18-19-20-21/h2-8,10H,9H2,1H3
InChIKeyMGWHQBWFPXZNOD-UHFFFAOYSA-N
MW344.76 g/mol
LogP2.61
Rot. Bonds5

About [4-(tetrazol-1-yl)phenyl] 2-(4-chloro-2-methylphenoxy)acetate

[4-(tetrazol-1-yl)phenyl] 2-(4-chloro-2-methylphenoxy)acetate (PubChem CID 4815623) has the molecular formula C16H13ClN4O3 and a molecular weight of 344.76 g/mol. Its IUPAC name is [4-(tetrazol-1-yl)phenyl] 2-(4-chloro-2-methylphenoxy)acetate.

Molecular Properties

Compound Name[4-(tetrazol-1-yl)phenyl] 2-(4-chloro-2-methylphenoxy)acetate
PubChem CID4815623
Molecular FormulaC16H13ClN4O3
Molecular Weight344.76 g/mol
Exact Mass344.07
IUPAC Name[4-(tetrazol-1-yl)phenyl] 2-(4-chloro-2-methylphenoxy)acetate
SMILESCc1cc(Cl)ccc1OCC(=O)Oc1ccc(-n2cnnn2)cc1
InChIInChI=1S/C16H13ClN4O3/c1-11-8-12(17)2-7-15(11)23-9-16(22)24-14-5-3-13(4-6-14)21-10-18-19-20-21/h2-8,10H,9H2,1H3
InChIKeyMGWHQBWFPXZNOD-UHFFFAOYSA-N
XLogP2.61
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.76
LogP ≤ 52.61
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

(4-chloro-3-methylphenyl) 2-(4-chloro-2-methylphenoxy)acetate
CID 917935
(4-nitrophenyl) 2-(4-chloro-2-methylphenoxy)acetate
CID 832933
[4-[(4-chlorophenyl)carbamoyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 19180152
1-[4-[2-(2,4-dichlorophenoxy)ethoxy]phenyl]tetrazole
CID 46814565
1-[3-(tetrazol-1-yl)phenyl]ethyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 42945110
methyl 2-[2-methoxy-4-(tetrazol-1-yl)phenoxy]acetate
CID 16766125
ethyl 2-(4-chloro-2-methylphenoxy)acetate
CID 17603
[4-(tetrazol-1-yl)phenyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 7758660
N'-[2-(4-chloro-2-methylphenoxy)acetyl]-2-(4-chlorophenoxy)acetohydrazide
CID 5186778
[[amino(pyridin-4-yl)methylidene]amino] 2-(4-chloro-2-methylphenoxy)acetate
CID 2869532
[4-[3-(2-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 175219832
(4-bromo-2,6-dimethylphenyl) 2-(4-chloro-2-methylphenoxy)acetate
CID 3306029

Frequently Asked Questions

What is the IUPAC name of [4-(tetrazol-1-yl)phenyl] 2-(4-chloro-2-methylphenoxy)acetate?
The IUPAC name of [4-(tetrazol-1-yl)phenyl] 2-(4-chloro-2-methylphenoxy)acetate (CID 4815623) is [4-(tetrazol-1-yl)phenyl] 2-(4-chloro-2-methylphenoxy)acetate.
What is the SMILES notation for [4-(tetrazol-1-yl)phenyl] 2-(4-chloro-2-methylphenoxy)acetate?
The canonical SMILES for [4-(tetrazol-1-yl)phenyl] 2-(4-chloro-2-methylphenoxy)acetate is Cc1cc(Cl)ccc1OCC(=O)Oc1ccc(-n2cnnn2)cc1.
What is the InChIKey of [4-(tetrazol-1-yl)phenyl] 2-(4-chloro-2-methylphenoxy)acetate?
The InChIKey is MGWHQBWFPXZNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O3/c1-11-8-12(17)2-7-15(11)23-9-16(22)24-14-5-3-13(4-6-14)21-10-18-19-20-21/h2-8,10H,9H2,1H3.
What are the key properties of [4-(tetrazol-1-yl)phenyl] 2-(4-chloro-2-methylphenoxy)acetate?
[4-(tetrazol-1-yl)phenyl] 2-(4-chloro-2-methylphenoxy)acetate has a molecular weight of 344.76 g/mol, XLogP of 2.61, 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] 2-(4-chloro-2-methylphenoxy)acetate is sourced from PubChem (CID 4815623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).