methyl 2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxybenzoate

C16H13BrCl2O4 — CID 91689328

IUPACmethyl 2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OCc2ccc(Cl)c(Cl)c2)cc1Br
InChIInChI=1S/C16H13BrCl2O4/c1-21-14-6-10(16(20)22-2)11(17)7-15(14)23-8-9-3-4-12(18)13(19)5-9/h3-7H,8H2,1-2H3
InChIKeyQJHBMPFGKFPQSI-UHFFFAOYSA-N
MW420.09 g/mol
LogP5.13
Rot. Bonds5

About methyl 2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxybenzoate

methyl 2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxybenzoate (PubChem CID 91689328) has the molecular formula C16H13BrCl2O4 and a molecular weight of 420.09 g/mol. Its IUPAC name is methyl 2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxybenzoate.

Molecular Properties

Compound Namemethyl 2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxybenzoate
PubChem CID91689328
Molecular FormulaC16H13BrCl2O4
Molecular Weight420.09 g/mol
Exact Mass417.94
IUPAC Namemethyl 2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OCc2ccc(Cl)c(Cl)c2)cc1Br
InChIInChI=1S/C16H13BrCl2O4/c1-21-14-6-10(16(20)22-2)11(17)7-15(14)23-8-9-3-4-12(18)13(19)5-9/h3-7H,8H2,1-2H3
InChIKeyQJHBMPFGKFPQSI-UHFFFAOYSA-N
XLogP5.13
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.09
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxybenzoate with MolForge

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Related Compounds

(E)-3-[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enehydrazide
CID 91689344
(NZ)-N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]hydroxylamine
CID 91689795
4-[(3,4-dichlorophenyl)methoxy]-3-methoxybenzamide
CID 6458100
3-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methoxybenzoic acid
CID 66543128
methyl 4-amino-3-[(3,4-dichlorophenyl)methoxy]benzoate
CID 43380152
N-carbamothioyl-4-[(3,4-dichlorophenyl)methoxy]-3-methoxybenzamide
CID 132591182
N-[(E)-[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]benzamide
CID 126085583
N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,5-dichloroaniline
CID 66543288
N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclohexanamine
CID 66535438
N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylbutan-2-amine
CID 66535220
methyl 2-bromo-4-methyl-5-phenylmethoxybenzoate
CID 170744490
N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]naphthalen-1-amine
CID 66543090

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxybenzoate?
The IUPAC name of methyl 2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxybenzoate (CID 91689328) is methyl 2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxybenzoate.
What is the SMILES notation for methyl 2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxybenzoate?
The canonical SMILES for methyl 2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxybenzoate is COC(=O)c1cc(OC)c(OCc2ccc(Cl)c(Cl)c2)cc1Br.
What is the InChIKey of methyl 2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxybenzoate?
The InChIKey is QJHBMPFGKFPQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrCl2O4/c1-21-14-6-10(16(20)22-2)11(17)7-15(14)23-8-9-3-4-12(18)13(19)5-9/h3-7H,8H2,1-2H3.
What are the key properties of methyl 2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxybenzoate?
methyl 2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxybenzoate has a molecular weight of 420.09 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxybenzoate is sourced from PubChem (CID 91689328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).