methyl 3-bromo-4-[(2,4-dichlorophenoxy)methyl]benzoate

C15H11BrCl2O3 — CID 102765334

IUPACmethyl 3-bromo-4-[(2,4-dichlorophenoxy)methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(Cl)cc2Cl)c(Br)c1
InChIInChI=1S/C15H11BrCl2O3/c1-20-15(19)9-2-3-10(12(16)6-9)8-21-14-5-4-11(17)7-13(14)18/h2-7H,8H2,1H3
InChIKeyHXBXWVSFNDNQIA-UHFFFAOYSA-N
MW390.06 g/mol
LogP5.12
Rot. Bonds4

About methyl 3-bromo-4-[(2,4-dichlorophenoxy)methyl]benzoate

methyl 3-bromo-4-[(2,4-dichlorophenoxy)methyl]benzoate (PubChem CID 102765334) has the molecular formula C15H11BrCl2O3 and a molecular weight of 390.06 g/mol. Its IUPAC name is methyl 3-bromo-4-[(2,4-dichlorophenoxy)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[(2,4-dichlorophenoxy)methyl]benzoate
PubChem CID102765334
Molecular FormulaC15H11BrCl2O3
Molecular Weight390.06 g/mol
Exact Mass387.93
IUPAC Namemethyl 3-bromo-4-[(2,4-dichlorophenoxy)methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(Cl)cc2Cl)c(Br)c1
InChIInChI=1S/C15H11BrCl2O3/c1-20-15(19)9-2-3-10(12(16)6-9)8-21-14-5-4-11(17)7-13(14)18/h2-7H,8H2,1H3
InChIKeyHXBXWVSFNDNQIA-UHFFFAOYSA-N
XLogP5.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.06
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-[(4-bromo-2-chlorophenoxy)methyl]benzoic acid
CID 102765413
methyl 3-amino-4-[(2,5-dichlorophenyl)methoxy]benzoate
CID 65316790
methyl 3-bromo-4-(phenoxymethyl)benzoate
CID 957497
methyl 3-bromo-4-[(2,6-difluorophenoxy)methyl]benzoate
CID 102765577
methyl 3-bromo-4-[(2-methylpropan-2-yl)oxymethyl]benzoate
CID 102765427
methyl 3-amino-4-[(4-chloro-2-fluorophenyl)methoxy]benzoate
CID 114850858
methyl 4-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamoyl]benzoate
CID 17178356
methyl 3-bromo-4-phenylmethoxybenzoate
CID 23111814
methyl 3-bromo-4-[(3,4-dimethylphenoxy)methyl]benzoate
CID 957502
methyl 4-(2-bromoethoxy)-3-chlorobenzoate
CID 54595805
(4-bromophenyl)methyl 4-[(2,4-dichlorophenyl)methoxy]-3-methoxybenzoate
CID 4031936
4-[(2-bromo-4-chlorophenoxy)methyl]-3-chlorobenzoic acid
CID 102670133

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[(2,4-dichlorophenoxy)methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[(2,4-dichlorophenoxy)methyl]benzoate (CID 102765334) is methyl 3-bromo-4-[(2,4-dichlorophenoxy)methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[(2,4-dichlorophenoxy)methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[(2,4-dichlorophenoxy)methyl]benzoate is COC(=O)c1ccc(COc2ccc(Cl)cc2Cl)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[(2,4-dichlorophenoxy)methyl]benzoate?
The InChIKey is HXBXWVSFNDNQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrCl2O3/c1-20-15(19)9-2-3-10(12(16)6-9)8-21-14-5-4-11(17)7-13(14)18/h2-7H,8H2,1H3.
What are the key properties of methyl 3-bromo-4-[(2,4-dichlorophenoxy)methyl]benzoate?
methyl 3-bromo-4-[(2,4-dichlorophenoxy)methyl]benzoate has a molecular weight of 390.06 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[(2,4-dichlorophenoxy)methyl]benzoate is sourced from PubChem (CID 102765334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).