1-[3-(tetrazol-1-yl)phenyl]ethyl 4-(4-chloro-2-methylphenoxy)butanoate

C20H21ClN4O3 — CID 42945110

IUPAC1-[3-(tetrazol-1-yl)phenyl]ethyl 4-(4-chloro-2-methylphenoxy)butanoate
SMILESCc1cc(Cl)ccc1OCCCC(=O)OC(C)c1cccc(-n2cnnn2)c1
InChIInChI=1S/C20H21ClN4O3/c1-14-11-17(21)8-9-19(14)27-10-4-7-20(26)28-15(2)16-5-3-6-18(12-16)25-13-22-23-24-25/h3,5-6,8-9,11-13,15H,4,7,10H2,1-2H3
InChIKeyVMMMTXGBRBFJGU-UHFFFAOYSA-N
MW400.87 g/mol
LogP4.09
Rot. Bonds8

About 1-[3-(tetrazol-1-yl)phenyl]ethyl 4-(4-chloro-2-methylphenoxy)butanoate

1-[3-(tetrazol-1-yl)phenyl]ethyl 4-(4-chloro-2-methylphenoxy)butanoate (PubChem CID 42945110) has the molecular formula C20H21ClN4O3 and a molecular weight of 400.87 g/mol. Its IUPAC name is 1-[3-(tetrazol-1-yl)phenyl]ethyl 4-(4-chloro-2-methylphenoxy)butanoate.

Molecular Properties

Compound Name1-[3-(tetrazol-1-yl)phenyl]ethyl 4-(4-chloro-2-methylphenoxy)butanoate
PubChem CID42945110
Molecular FormulaC20H21ClN4O3
Molecular Weight400.87 g/mol
Exact Mass400.13
IUPAC Name1-[3-(tetrazol-1-yl)phenyl]ethyl 4-(4-chloro-2-methylphenoxy)butanoate
SMILESCc1cc(Cl)ccc1OCCCC(=O)OC(C)c1cccc(-n2cnnn2)c1
InChIInChI=1S/C20H21ClN4O3/c1-14-11-17(21)8-9-19(14)27-10-4-7-20(26)28-15(2)16-5-3-6-18(12-16)25-13-22-23-24-25/h3,5-6,8-9,11-13,15H,4,7,10H2,1-2H3
InChIKeyVMMMTXGBRBFJGU-UHFFFAOYSA-N
XLogP4.09
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-(tetrazol-1-yl)phenyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 4815623
4-[1-[3-(tetrazol-1-yl)phenyl]ethylamino]butanamide
CID 60865372
ethyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 25286
1-(4-chloro-2-methylphenoxy)-4-methylpentan-3-one
CID 92931875
4-(4-chloro-2-methylphenoxy)butanoyl chloride
CID 2757686
2-(dimethylamino)ethyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 169177778
N-(5-chloro-2-methylphenyl)-2-[3-(tetrazol-1-yl)phenoxy]acetamide
CID 856533
3-[3-(tetrazol-1-yl)phenoxy]propanoic acid
CID 82513199
4-(4-chloro-2-methylphenoxy)-1-[4-(3-chlorophenyl)piperazin-1-yl]butan-1-one
CID 2095510
[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-(4-chloro-2-methylphenoxy)butanoate
CID 55417535
N-[1-(3-chlorophenyl)ethyl]-3-(tetrazol-1-yl)aniline
CID 43683959
(2S)-2-[3-(tetrazol-1-yl)phenoxy]propanoic acid
CID 7026167

Frequently Asked Questions

What is the IUPAC name of 1-[3-(tetrazol-1-yl)phenyl]ethyl 4-(4-chloro-2-methylphenoxy)butanoate?
The IUPAC name of 1-[3-(tetrazol-1-yl)phenyl]ethyl 4-(4-chloro-2-methylphenoxy)butanoate (CID 42945110) is 1-[3-(tetrazol-1-yl)phenyl]ethyl 4-(4-chloro-2-methylphenoxy)butanoate.
What is the SMILES notation for 1-[3-(tetrazol-1-yl)phenyl]ethyl 4-(4-chloro-2-methylphenoxy)butanoate?
The canonical SMILES for 1-[3-(tetrazol-1-yl)phenyl]ethyl 4-(4-chloro-2-methylphenoxy)butanoate is Cc1cc(Cl)ccc1OCCCC(=O)OC(C)c1cccc(-n2cnnn2)c1.
What is the InChIKey of 1-[3-(tetrazol-1-yl)phenyl]ethyl 4-(4-chloro-2-methylphenoxy)butanoate?
The InChIKey is VMMMTXGBRBFJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3/c1-14-11-17(21)8-9-19(14)27-10-4-7-20(26)28-15(2)16-5-3-6-18(12-16)25-13-22-23-24-25/h3,5-6,8-9,11-13,15H,4,7,10H2,1-2H3.
What are the key properties of 1-[3-(tetrazol-1-yl)phenyl]ethyl 4-(4-chloro-2-methylphenoxy)butanoate?
1-[3-(tetrazol-1-yl)phenyl]ethyl 4-(4-chloro-2-methylphenoxy)butanoate has a molecular weight of 400.87 g/mol, XLogP of 4.09, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(tetrazol-1-yl)phenyl]ethyl 4-(4-chloro-2-methylphenoxy)butanoate is sourced from PubChem (CID 42945110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).