methyl 2-[(3,5-dichlorophenoxy)methoxymethyl]benzoate

C16H14Cl2O4 — CID 71371053

IUPACmethyl 2-[(3,5-dichlorophenoxy)methoxymethyl]benzoate
SMILESCOC(=O)c1ccccc1COCOc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H14Cl2O4/c1-20-16(19)15-5-3-2-4-11(15)9-21-10-22-14-7-12(17)6-13(18)8-14/h2-8H,9-10H2,1H3
InChIKeyKISQWBCUCWKJKG-UHFFFAOYSA-N
MW341.19 g/mol
LogP4.33
Rot. Bonds6

About methyl 2-[(3,5-dichlorophenoxy)methoxymethyl]benzoate

methyl 2-[(3,5-dichlorophenoxy)methoxymethyl]benzoate (PubChem CID 71371053) has the molecular formula C16H14Cl2O4 and a molecular weight of 341.19 g/mol. Its IUPAC name is methyl 2-[(3,5-dichlorophenoxy)methoxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(3,5-dichlorophenoxy)methoxymethyl]benzoate
PubChem CID71371053
Molecular FormulaC16H14Cl2O4
Molecular Weight341.19 g/mol
Exact Mass340.03
IUPAC Namemethyl 2-[(3,5-dichlorophenoxy)methoxymethyl]benzoate
SMILESCOC(=O)c1ccccc1COCOc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H14Cl2O4/c1-20-16(19)15-5-3-2-4-11(15)9-21-10-22-14-7-12(17)6-13(18)8-14/h2-8H,9-10H2,1H3
InChIKeyKISQWBCUCWKJKG-UHFFFAOYSA-N
XLogP4.33
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.19
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(3,5-dichlorophenoxy)benzoate
CID 15036758
methyl 2-[[4-(hydroxymethyl)phenoxy]methyl]benzoate
CID 82975676
methyl 2-[(2-methoxyphenoxy)methyl]benzoate
CID 82975589
methyl 2-(2-prop-2-enoxyethoxymethyl)benzoate
CID 145437677
methyl 2-[(3-chloro-5-fluorophenyl)methyl]benzoate
CID 91178796
methyl 2-[(2-methylphenoxy)methyl]benzoate
CID 11043352
2-O-[2,2-bis[(2-methoxycarbonylbenzoyl)oxymethyl]-3-[(2-methoxycarbonylphenyl)methoxy]propyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 58658121
methyl 3-chloro-5-phenylmethoxybenzoate
CID 70086004
2-[3-[(2-methoxycarbonylphenyl)methoxy]phenyl]acetic acid
CID 68872970
methyl 2-[2-[(3,5-dichlorophenoxy)methyl]phenyl]-2-methoxyacetate
CID 101177991
methyl 2-(propanoyloxymethyl)benzoate
CID 20717774
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,5-dichlorophenoxy)methoxymethyl]benzoate?
The IUPAC name of methyl 2-[(3,5-dichlorophenoxy)methoxymethyl]benzoate (CID 71371053) is methyl 2-[(3,5-dichlorophenoxy)methoxymethyl]benzoate.
What is the SMILES notation for methyl 2-[(3,5-dichlorophenoxy)methoxymethyl]benzoate?
The canonical SMILES for methyl 2-[(3,5-dichlorophenoxy)methoxymethyl]benzoate is COC(=O)c1ccccc1COCOc1cc(Cl)cc(Cl)c1.
What is the InChIKey of methyl 2-[(3,5-dichlorophenoxy)methoxymethyl]benzoate?
The InChIKey is KISQWBCUCWKJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2O4/c1-20-16(19)15-5-3-2-4-11(15)9-21-10-22-14-7-12(17)6-13(18)8-14/h2-8H,9-10H2,1H3.
What are the key properties of methyl 2-[(3,5-dichlorophenoxy)methoxymethyl]benzoate?
methyl 2-[(3,5-dichlorophenoxy)methoxymethyl]benzoate has a molecular weight of 341.19 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,5-dichlorophenoxy)methoxymethyl]benzoate is sourced from PubChem (CID 71371053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).