methyl 2-[3-(2,4,6-trichlorophenoxy)phenoxy]propanoate

C16H13Cl3O4 — CID 57018174

IUPACmethyl 2-[3-(2,4,6-trichlorophenoxy)phenoxy]propanoate
SMILESCOC(=O)C(C)Oc1cccc(Oc2c(Cl)cc(Cl)cc2Cl)c1
InChIInChI=1S/C16H13Cl3O4/c1-9(16(20)21-2)22-11-4-3-5-12(8-11)23-15-13(18)6-10(17)7-14(15)19/h3-9H,1-2H3
InChIKeyARVUEVRLKCUIHA-UHFFFAOYSA-N
MW375.64 g/mol
LogP5.38
Rot. Bonds5

About methyl 2-[3-(2,4,6-trichlorophenoxy)phenoxy]propanoate

methyl 2-[3-(2,4,6-trichlorophenoxy)phenoxy]propanoate (PubChem CID 57018174) has the molecular formula C16H13Cl3O4 and a molecular weight of 375.64 g/mol. Its IUPAC name is methyl 2-[3-(2,4,6-trichlorophenoxy)phenoxy]propanoate.

Molecular Properties

Compound Namemethyl 2-[3-(2,4,6-trichlorophenoxy)phenoxy]propanoate
PubChem CID57018174
Molecular FormulaC16H13Cl3O4
Molecular Weight375.64 g/mol
Exact Mass373.99
IUPAC Namemethyl 2-[3-(2,4,6-trichlorophenoxy)phenoxy]propanoate
SMILESCOC(=O)C(C)Oc1cccc(Oc2c(Cl)cc(Cl)cc2Cl)c1
InChIInChI=1S/C16H13Cl3O4/c1-9(16(20)21-2)22-11-4-3-5-12(8-11)23-15-13(18)6-10(17)7-14(15)19/h3-9H,1-2H3
InChIKeyARVUEVRLKCUIHA-UHFFFAOYSA-N
XLogP5.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.64
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(3-ethoxyphenoxy)propanoate
CID 62338439
[3-[(3,5-dichloro-2-pyridinyl)oxy]phenyl] 2-(3,5-dichlorophenoxy)propanoate
CID 110193308
methyl 2-(3-acetylphenoxy)propanoate
CID 60643105
methyl (2R)-2-(4-chloro-3-fluorophenoxy)propanoate
CID 103338162
methyl (2S)-2-(3,5-dimethoxyphenoxy)propanoate
CID 97170688
methyl (2S)-2-[3-(bromomethyl)phenoxy]propanoate
CID 86674593
methyl (2R)-2-[3-(1-bromoethyl)-4-chlorophenoxy]propanoate
CID 174470563
methyl (2R)-2-(2,5-dichlorophenoxy)propanoate
CID 103337705
methyl 2-[2-[(tert-butylamino)methyl]-4,6-dichlorophenoxy]propanoate
CID 63058119
N-(2,4-dichlorophenyl)-2-(3-methoxyphenoxy)propanamide
CID 19203915
2-[4-(2,4-dichloro-6-hydroxyphenoxy)phenoxy]propanoic acid
CID 71391068
methyl (2R)-2-(2-chloro-4-formyl-6-methoxyphenoxy)propanoate
CID 42573597

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2,4,6-trichlorophenoxy)phenoxy]propanoate?
The IUPAC name of methyl 2-[3-(2,4,6-trichlorophenoxy)phenoxy]propanoate (CID 57018174) is methyl 2-[3-(2,4,6-trichlorophenoxy)phenoxy]propanoate.
What is the SMILES notation for methyl 2-[3-(2,4,6-trichlorophenoxy)phenoxy]propanoate?
The canonical SMILES for methyl 2-[3-(2,4,6-trichlorophenoxy)phenoxy]propanoate is COC(=O)C(C)Oc1cccc(Oc2c(Cl)cc(Cl)cc2Cl)c1.
What is the InChIKey of methyl 2-[3-(2,4,6-trichlorophenoxy)phenoxy]propanoate?
The InChIKey is ARVUEVRLKCUIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl3O4/c1-9(16(20)21-2)22-11-4-3-5-12(8-11)23-15-13(18)6-10(17)7-14(15)19/h3-9H,1-2H3.
What are the key properties of methyl 2-[3-(2,4,6-trichlorophenoxy)phenoxy]propanoate?
methyl 2-[3-(2,4,6-trichlorophenoxy)phenoxy]propanoate has a molecular weight of 375.64 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2,4,6-trichlorophenoxy)phenoxy]propanoate is sourced from PubChem (CID 57018174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).