ethyl 2-[2,4-dichloro-5-[5-(4-chlorophenyl)tetrazol-1-yl]phenoxy]acetate

C17H13Cl3N4O3 — CID 1479533

IUPACethyl 2-[2,4-dichloro-5-[5-(4-chlorophenyl)tetrazol-1-yl]phenoxy]acetate
SMILESCCOC(=O)COc1cc(-n2nnnc2-c2ccc(Cl)cc2)c(Cl)cc1Cl
InChIInChI=1S/C17H13Cl3N4O3/c1-2-26-16(25)9-27-15-8-14(12(19)7-13(15)20)24-17(21-22-23-24)10-3-5-11(18)6-4-10/h3-8H,2,9H2,1H3
InChIKeyMLFHENHJMONAGY-UHFFFAOYSA-N
MW427.68 g/mol
LogP4.23
Rot. Bonds6

About ethyl 2-[2,4-dichloro-5-[5-(4-chlorophenyl)tetrazol-1-yl]phenoxy]acetate

ethyl 2-[2,4-dichloro-5-[5-(4-chlorophenyl)tetrazol-1-yl]phenoxy]acetate (PubChem CID 1479533) has the molecular formula C17H13Cl3N4O3 and a molecular weight of 427.68 g/mol. Its IUPAC name is ethyl 2-[2,4-dichloro-5-[5-(4-chlorophenyl)tetrazol-1-yl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2,4-dichloro-5-[5-(4-chlorophenyl)tetrazol-1-yl]phenoxy]acetate
PubChem CID1479533
Molecular FormulaC17H13Cl3N4O3
Molecular Weight427.68 g/mol
Exact Mass426.01
IUPAC Nameethyl 2-[2,4-dichloro-5-[5-(4-chlorophenyl)tetrazol-1-yl]phenoxy]acetate
SMILESCCOC(=O)COc1cc(-n2nnnc2-c2ccc(Cl)cc2)c(Cl)cc1Cl
InChIInChI=1S/C17H13Cl3N4O3/c1-2-26-16(25)9-27-15-8-14(12(19)7-13(15)20)24-17(21-22-23-24)10-3-5-11(18)6-4-10/h3-8H,2,9H2,1H3
InChIKeyMLFHENHJMONAGY-UHFFFAOYSA-N
XLogP4.23
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.68
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[2,4-dichloro-5-[5-(4-methoxyphenyl)tetrazol-1-yl]phenoxy]acetate
CID 1479536
ethyl 2-(2,4-dichlorophenoxy)acetate
CID 10780
ethyl 2-[2-chloro-4-fluoro-5-(4-oxo-1,2,3-benzotriazin-3-yl)phenoxy]acetate
CID 139226417
ethyl 2-(4-chloro-2-methylphenoxy)acetate
CID 17603
ethyl 2-[2-chloro-4-(6-chloro-1H-benzimidazol-2-yl)phenoxy]acetate
CID 103596999
ethyl 2-[2-chloro-5-(4,5-dimethyl-6-oxopyridazin-1-yl)-4-fluorophenoxy]acetate
CID 59875313
ethyl 2-(2-amino-5-chlorophenoxy)acetate
CID 62305338
butyl 2-(2,4-dichlorophenoxy)acetate
CID 7206
[2-(4-chlorophenyl)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
CID 23735344
4-chloro-5-(2-ethoxy-2-oxoethoxy)-2-fluorobenzenediazonium
CID 139822544
hexadecyl 2-(2,4-dichlorophenoxy)acetate
CID 154124758
dodecyl 2-(2,4-dichlorophenoxy)acetate
CID 6454472

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,4-dichloro-5-[5-(4-chlorophenyl)tetrazol-1-yl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2,4-dichloro-5-[5-(4-chlorophenyl)tetrazol-1-yl]phenoxy]acetate (CID 1479533) is ethyl 2-[2,4-dichloro-5-[5-(4-chlorophenyl)tetrazol-1-yl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2,4-dichloro-5-[5-(4-chlorophenyl)tetrazol-1-yl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2,4-dichloro-5-[5-(4-chlorophenyl)tetrazol-1-yl]phenoxy]acetate is CCOC(=O)COc1cc(-n2nnnc2-c2ccc(Cl)cc2)c(Cl)cc1Cl.
What is the InChIKey of ethyl 2-[2,4-dichloro-5-[5-(4-chlorophenyl)tetrazol-1-yl]phenoxy]acetate?
The InChIKey is MLFHENHJMONAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl3N4O3/c1-2-26-16(25)9-27-15-8-14(12(19)7-13(15)20)24-17(21-22-23-24)10-3-5-11(18)6-4-10/h3-8H,2,9H2,1H3.
What are the key properties of ethyl 2-[2,4-dichloro-5-[5-(4-chlorophenyl)tetrazol-1-yl]phenoxy]acetate?
ethyl 2-[2,4-dichloro-5-[5-(4-chlorophenyl)tetrazol-1-yl]phenoxy]acetate has a molecular weight of 427.68 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,4-dichloro-5-[5-(4-chlorophenyl)tetrazol-1-yl]phenoxy]acetate is sourced from PubChem (CID 1479533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).