[4-(cyanomethyl)phenyl] 2-(2,4,5-trichlorophenoxy)acetate

C16H10Cl3NO3 — CID 8802639

IUPAC[4-(cyanomethyl)phenyl] 2-(2,4,5-trichlorophenoxy)acetate
SMILESN#CCc1ccc(OC(=O)COc2cc(Cl)c(Cl)cc2Cl)cc1
InChIInChI=1S/C16H10Cl3NO3/c17-12-7-14(19)15(8-13(12)18)22-9-16(21)23-11-3-1-10(2-4-11)5-6-20/h1-4,7-8H,5,9H2
InChIKeyNCFRYJQHWFPCMV-UHFFFAOYSA-N
MW370.62 g/mol
LogP4.70
Rot. Bonds5

About [4-(cyanomethyl)phenyl] 2-(2,4,5-trichlorophenoxy)acetate

[4-(cyanomethyl)phenyl] 2-(2,4,5-trichlorophenoxy)acetate (PubChem CID 8802639) has the molecular formula C16H10Cl3NO3 and a molecular weight of 370.62 g/mol. Its IUPAC name is [4-(cyanomethyl)phenyl] 2-(2,4,5-trichlorophenoxy)acetate.

Molecular Properties

Compound Name[4-(cyanomethyl)phenyl] 2-(2,4,5-trichlorophenoxy)acetate
PubChem CID8802639
Molecular FormulaC16H10Cl3NO3
Molecular Weight370.62 g/mol
Exact Mass368.97
IUPAC Name[4-(cyanomethyl)phenyl] 2-(2,4,5-trichlorophenoxy)acetate
SMILESN#CCc1ccc(OC(=O)COc2cc(Cl)c(Cl)cc2Cl)cc1
InChIInChI=1S/C16H10Cl3NO3/c17-12-7-14(19)15(8-13(12)18)22-9-16(21)23-11-3-1-10(2-4-11)5-6-20/h1-4,7-8H,5,9H2
InChIKeyNCFRYJQHWFPCMV-UHFFFAOYSA-N
XLogP4.70
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.62
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3-acetylphenyl) 2-(2,4,5-trichlorophenoxy)acetate
CID 7924233
amino 2-(2,4,5-trichlorophenoxy)acetate
CID 56607198
(4-methoxyphenyl) 2-(2,4-dichlorophenoxy)acetate
CID 914130
(4-bromophenyl) 2-(2,5-dichlorophenoxy)acetate
CID 19179126
2-[4-[2-(2,4-dichlorophenyl)-2-oxoethoxy]phenyl]acetonitrile
CID 60624229
benzyl 2-(2,4,5-trichlorophenoxy)acetate
CID 71395919
2-(2-chloro-4-cyanophenoxy)-N-[4-(cyanomethyl)phenyl]acetamide
CID 8977298
(4-cyanophenyl) 2-(4-chlorophenoxy)acetate
CID 4810628
(3,4-dichlorophenyl) 2-(2-phenylphenoxy)acetate
CID 7959580
(4-chlorophenyl) 2-[4-[2-(4-chlorophenoxy)-2-oxoethoxy]phenoxy]acetate
CID 10503577
[4-(2,2-dicyanoethenyl)phenyl] 2-(2-bromo-4-chlorophenoxy)acetate
CID 19220048
[2-(2,4,5-trichlorophenoxy)acetyl] 2,2,2-trichloroacetate
CID 88731720

Frequently Asked Questions

What is the IUPAC name of [4-(cyanomethyl)phenyl] 2-(2,4,5-trichlorophenoxy)acetate?
The IUPAC name of [4-(cyanomethyl)phenyl] 2-(2,4,5-trichlorophenoxy)acetate (CID 8802639) is [4-(cyanomethyl)phenyl] 2-(2,4,5-trichlorophenoxy)acetate.
What is the SMILES notation for [4-(cyanomethyl)phenyl] 2-(2,4,5-trichlorophenoxy)acetate?
The canonical SMILES for [4-(cyanomethyl)phenyl] 2-(2,4,5-trichlorophenoxy)acetate is N#CCc1ccc(OC(=O)COc2cc(Cl)c(Cl)cc2Cl)cc1.
What is the InChIKey of [4-(cyanomethyl)phenyl] 2-(2,4,5-trichlorophenoxy)acetate?
The InChIKey is NCFRYJQHWFPCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl3NO3/c17-12-7-14(19)15(8-13(12)18)22-9-16(21)23-11-3-1-10(2-4-11)5-6-20/h1-4,7-8H,5,9H2.
What are the key properties of [4-(cyanomethyl)phenyl] 2-(2,4,5-trichlorophenoxy)acetate?
[4-(cyanomethyl)phenyl] 2-(2,4,5-trichlorophenoxy)acetate has a molecular weight of 370.62 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyanomethyl)phenyl] 2-(2,4,5-trichlorophenoxy)acetate is sourced from PubChem (CID 8802639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).