2-methoxyethyl 3-[2-(2,4-dichlorophenoxy)propanoyloxy]benzoate

C19H18Cl2O6 — CID 17170828

IUPAC2-methoxyethyl 3-[2-(2,4-dichlorophenoxy)propanoyloxy]benzoate
SMILESCOCCOC(=O)c1cccc(OC(=O)C(C)Oc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C19H18Cl2O6/c1-12(26-17-7-6-14(20)11-16(17)21)18(22)27-15-5-3-4-13(10-15)19(23)25-9-8-24-2/h3-7,10-12H,8-9H2,1-2H3
InChIKeyJXPIYVYEUGXRGG-UHFFFAOYSA-N
MW413.25 g/mol
LogP4.17
Rot. Bonds8

About 2-methoxyethyl 3-[2-(2,4-dichlorophenoxy)propanoyloxy]benzoate

2-methoxyethyl 3-[2-(2,4-dichlorophenoxy)propanoyloxy]benzoate (PubChem CID 17170828) has the molecular formula C19H18Cl2O6 and a molecular weight of 413.25 g/mol. Its IUPAC name is 2-methoxyethyl 3-[2-(2,4-dichlorophenoxy)propanoyloxy]benzoate.

Molecular Properties

Compound Name2-methoxyethyl 3-[2-(2,4-dichlorophenoxy)propanoyloxy]benzoate
PubChem CID17170828
Molecular FormulaC19H18Cl2O6
Molecular Weight413.25 g/mol
Exact Mass412.05
IUPAC Name2-methoxyethyl 3-[2-(2,4-dichlorophenoxy)propanoyloxy]benzoate
SMILESCOCCOC(=O)c1cccc(OC(=O)C(C)Oc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C19H18Cl2O6/c1-12(26-17-7-6-14(20)11-16(17)21)18(22)27-15-5-3-4-13(10-15)19(23)25-9-8-24-2/h3-7,10-12H,8-9H2,1-2H3
InChIKeyJXPIYVYEUGXRGG-UHFFFAOYSA-N
XLogP4.17
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.25
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-phenoxyethyl 3-[2-(2,4-dichlorophenoxy)acetyl]oxybenzoate
CID 17161809
[3-(2-methoxyethoxycarbonyl)phenyl] 2-propan-2-yloxybenzoate
CID 17170897
[2-(2-methoxyethylamino)-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 7862378
N'-[2-(2,4-dichlorophenoxy)propanoyl]-3-(2-phenoxyethoxy)benzohydrazide
CID 4955112
phenacyl (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 1336816
(2-methoxy-4-methylphenyl) 2-(2,4-dichlorophenoxy)propanoate
CID 4876645
propan-2-yl 3-[2-(2,4-dichlorophenoxy)acetyl]oxybenzoate
CID 17162363
amino (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 170104927
(2-phenylphenyl) 2-(2,4-dichlorophenoxy)propanoate
CID 5132918
dimethyl 5-[2-(3-chlorophenoxy)propanoyloxy]benzene-1,3-dicarboxylate
CID 55341605
5-chloro-2-[2-(2,4-dichlorophenoxy)propanoyloxy]benzoic acid
CID 54855091
propyl 3-(3-chlorobenzoyl)oxybenzoate
CID 17169663

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 3-[2-(2,4-dichlorophenoxy)propanoyloxy]benzoate?
The IUPAC name of 2-methoxyethyl 3-[2-(2,4-dichlorophenoxy)propanoyloxy]benzoate (CID 17170828) is 2-methoxyethyl 3-[2-(2,4-dichlorophenoxy)propanoyloxy]benzoate.
What is the SMILES notation for 2-methoxyethyl 3-[2-(2,4-dichlorophenoxy)propanoyloxy]benzoate?
The canonical SMILES for 2-methoxyethyl 3-[2-(2,4-dichlorophenoxy)propanoyloxy]benzoate is COCCOC(=O)c1cccc(OC(=O)C(C)Oc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 2-methoxyethyl 3-[2-(2,4-dichlorophenoxy)propanoyloxy]benzoate?
The InChIKey is JXPIYVYEUGXRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2O6/c1-12(26-17-7-6-14(20)11-16(17)21)18(22)27-15-5-3-4-13(10-15)19(23)25-9-8-24-2/h3-7,10-12H,8-9H2,1-2H3.
What are the key properties of 2-methoxyethyl 3-[2-(2,4-dichlorophenoxy)propanoyloxy]benzoate?
2-methoxyethyl 3-[2-(2,4-dichlorophenoxy)propanoyloxy]benzoate has a molecular weight of 413.25 g/mol, XLogP of 4.17, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 3-[2-(2,4-dichlorophenoxy)propanoyloxy]benzoate is sourced from PubChem (CID 17170828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).