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

C14H8Cl3O3- — CID 7015973

IUPAC3-[(2,4,6-trichlorophenoxy)methyl]benzoate
SMILESO=C([O-])c1cccc(COc2c(Cl)cc(Cl)cc2Cl)c1
InChIInChI=1S/C14H9Cl3O3/c15-10-5-11(16)13(12(17)6-10)20-7-8-2-1-3-9(4-8)14(18)19/h1-6H,7H2,(H,18,19)/p-1
InChIKeyBDVPMGPZTOMHBM-UHFFFAOYSA-M
MW330.57 g/mol
LogP3.59
Rot. Bonds4

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

3-[(2,4,6-trichlorophenoxy)methyl]benzoate (PubChem CID 7015973) has the molecular formula C14H8Cl3O3- and a molecular weight of 330.57 g/mol. Its IUPAC name is 3-[(2,4,6-trichlorophenoxy)methyl]benzoate.

Molecular Properties

Compound Name3-[(2,4,6-trichlorophenoxy)methyl]benzoate
PubChem CID7015973
Molecular FormulaC14H8Cl3O3-
Molecular Weight330.57 g/mol
Exact Mass328.95
IUPAC Name3-[(2,4,6-trichlorophenoxy)methyl]benzoate
SMILESO=C([O-])c1cccc(COc2c(Cl)cc(Cl)cc2Cl)c1
InChIInChI=1S/C14H9Cl3O3/c15-10-5-11(16)13(12(17)6-10)20-7-8-2-1-3-9(4-8)14(18)19/h1-6H,7H2,(H,18,19)/p-1
InChIKeyBDVPMGPZTOMHBM-UHFFFAOYSA-M
XLogP3.59
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.57
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,4,6-trichlorophenoxy)methyl]benzenecarbothioamide
CID 29005520
3-[(2,6-dichlorophenoxy)methyl]benzoic acid
CID 19619632
3-chloro-4-[(3-chlorophenyl)methoxy]benzoate
CID 8707027
3-[(4-amino-2,6-dichlorophenoxy)methyl]benzamide
CID 43351625
3-[(6-chloro-4-oxo-2-phenylchromen-3-yl)oxymethyl]benzoate
CID 7746624
3-[(2,6-dichlorophenoxy)methyl]benzenecarbothioamide
CID 60801950
N-[(1-ethylpyrazol-4-yl)methyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide
CID 19290644
3,5-dichloro-4-phenylmethoxybenzoyl chloride
CID 11255525
3-(chloromethyl)benzoate chloride
CID 22464899
4-[(3-carbamimidoylphenyl)methoxy]-3,5-dichlorobenzenecarboximidamide
CID 73355195
N,1-dimethyl-4-[[3-[(2,4,6-trichlorophenoxy)methyl]benzoyl]amino]pyrazole-3-carboxamide
CID 19408995
N-[1-(2-ethylpyrazol-3-yl)ethyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide
CID 19415033

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4,6-trichlorophenoxy)methyl]benzoate?
The IUPAC name of 3-[(2,4,6-trichlorophenoxy)methyl]benzoate (CID 7015973) is 3-[(2,4,6-trichlorophenoxy)methyl]benzoate.
What is the SMILES notation for 3-[(2,4,6-trichlorophenoxy)methyl]benzoate?
The canonical SMILES for 3-[(2,4,6-trichlorophenoxy)methyl]benzoate is O=C([O-])c1cccc(COc2c(Cl)cc(Cl)cc2Cl)c1.
What is the InChIKey of 3-[(2,4,6-trichlorophenoxy)methyl]benzoate?
The InChIKey is BDVPMGPZTOMHBM-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H9Cl3O3/c15-10-5-11(16)13(12(17)6-10)20-7-8-2-1-3-9(4-8)14(18)19/h1-6H,7H2,(H,18,19)/p-1.
What are the key properties of 3-[(2,4,6-trichlorophenoxy)methyl]benzoate?
3-[(2,4,6-trichlorophenoxy)methyl]benzoate has a molecular weight of 330.57 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4,6-trichlorophenoxy)methyl]benzoate is sourced from PubChem (CID 7015973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).