methyl 3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxybenzoate

C16H14Br2O4 — CID 91679930

IUPACmethyl 3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxybenzoate
SMILESCOC(=O)c1cc(Br)c(OCc2ccc(Br)cc2)c(OC)c1
InChIInChI=1S/C16H14Br2O4/c1-20-14-8-11(16(19)21-2)7-13(18)15(14)22-9-10-3-5-12(17)6-4-10/h3-8H,9H2,1-2H3
InChIKeyWQZMDMLRTTYCIH-UHFFFAOYSA-N
MW430.09 g/mol
LogP4.59
Rot. Bonds5

About methyl 3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxybenzoate

methyl 3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxybenzoate (PubChem CID 91679930) has the molecular formula C16H14Br2O4 and a molecular weight of 430.09 g/mol. Its IUPAC name is methyl 3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxybenzoate
PubChem CID91679930
Molecular FormulaC16H14Br2O4
Molecular Weight430.09 g/mol
Exact Mass427.93
IUPAC Namemethyl 3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxybenzoate
SMILESCOC(=O)c1cc(Br)c(OCc2ccc(Br)cc2)c(OC)c1
InChIInChI=1S/C16H14Br2O4/c1-20-14-8-11(16(19)21-2)7-13(18)15(14)22-9-10-3-5-12(17)6-4-10/h3-8H,9H2,1-2H3
InChIKeyWQZMDMLRTTYCIH-UHFFFAOYSA-N
XLogP4.59
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.09
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

prop-2-ynyl 3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxybenzoate
CID 91683862
methyl 3-bromo-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzoate
CID 57467636
methyl 3-bromo-5-methoxy-4-(2-phenylethoxy)benzoate
CID 137376001
3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 4209529
3-bromo-N-(4-ethylphenyl)-5-methoxy-4-[(4-methylphenyl)methoxy]benzamide
CID 5178991
(E)-2-acetamido-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 6210607
methyl 3-bromo-4-[(4-methoxyphenyl)methoxy]benzoate
CID 171484206
methyl 3-iodo-5-methoxy-4-phenylmethoxybenzoate
CID 91689901
3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorobenzoyl chloride
CID 91685943
N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]methanamine
CID 110340974
N-(4-bromophenyl)-3,5-dimethoxy-4-phenylmethoxybenzamide
CID 16567430
3-bromo-5-methoxy-N-(3-methoxypropyl)-4-phenylmethoxybenzamide
CID 4602601

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxybenzoate?
The IUPAC name of methyl 3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxybenzoate (CID 91679930) is methyl 3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxybenzoate.
What is the SMILES notation for methyl 3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxybenzoate?
The canonical SMILES for methyl 3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxybenzoate is COC(=O)c1cc(Br)c(OCc2ccc(Br)cc2)c(OC)c1.
What is the InChIKey of methyl 3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxybenzoate?
The InChIKey is WQZMDMLRTTYCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2O4/c1-20-14-8-11(16(19)21-2)7-13(18)15(14)22-9-10-3-5-12(17)6-4-10/h3-8H,9H2,1-2H3.
What are the key properties of methyl 3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxybenzoate?
methyl 3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxybenzoate has a molecular weight of 430.09 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxybenzoate is sourced from PubChem (CID 91679930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).