methyl 3-bromo-4-[(4-methoxyphenyl)methoxy]benzoate

C16H15BrO4 — CID 171484206

IUPACmethyl 3-bromo-4-[(4-methoxyphenyl)methoxy]benzoate
SMILESCOC(=O)c1ccc(OCc2ccc(OC)cc2)c(Br)c1
InChIInChI=1S/C16H15BrO4/c1-19-13-6-3-11(4-7-13)10-21-15-8-5-12(9-14(15)17)16(18)20-2/h3-9H,10H2,1-2H3
InChIKeyIUAKQNHNVJJWPY-UHFFFAOYSA-N
MW351.20 g/mol
LogP3.82
Rot. Bonds5

About methyl 3-bromo-4-[(4-methoxyphenyl)methoxy]benzoate

methyl 3-bromo-4-[(4-methoxyphenyl)methoxy]benzoate (PubChem CID 171484206) has the molecular formula C16H15BrO4 and a molecular weight of 351.20 g/mol. Its IUPAC name is methyl 3-bromo-4-[(4-methoxyphenyl)methoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[(4-methoxyphenyl)methoxy]benzoate
PubChem CID171484206
Molecular FormulaC16H15BrO4
Molecular Weight351.20 g/mol
Exact Mass350.02
IUPAC Namemethyl 3-bromo-4-[(4-methoxyphenyl)methoxy]benzoate
SMILESCOC(=O)c1ccc(OCc2ccc(OC)cc2)c(Br)c1
InChIInChI=1S/C16H15BrO4/c1-19-13-6-3-11(4-7-13)10-21-15-8-5-12(9-14(15)17)16(18)20-2/h3-9H,10H2,1-2H3
InChIKeyIUAKQNHNVJJWPY-UHFFFAOYSA-N
XLogP3.82
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methoxyphenyl)methyl 3-bromo-4-[(4-methoxyphenyl)methoxy]benzoate
CID 142526842
methyl 3-bromo-4-phenylmethoxybenzoate
CID 23111814
methyl 4-amino-3-[(4-methoxyphenyl)methoxy]benzoate
CID 43380178
methyl 4-[(3-bromo-4-methoxyphenyl)methoxy]benzoate
CID 60673471
methyl 3-bromo-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzoate
CID 57467636
3-bromo-N'-(4-methoxybenzoyl)-4-(2-methoxyethoxy)benzohydrazide
CID 17356623
methyl 4-[[4-(difluoromethoxy)phenyl]methoxy]-3-methoxybenzoate
CID 60558779
methyl 3-bromo-4-[2-(3-methoxy-5-methylphenyl)ethoxy]benzoate
CID 118619218
methyl 3-bromo-4-(2-phenoxyethoxy)benzoate
CID 54793322
(4-methoxycarbonylphenyl) 3-bromo-4-butoxybenzoate
CID 23012214
3-bromo-4-[(4-methylphenyl)methoxy]benzoic acid
CID 8706873
methyl 4-[(3,4-dimethoxyphenyl)methoxy]benzoate
CID 15186062

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[(4-methoxyphenyl)methoxy]benzoate?
The IUPAC name of methyl 3-bromo-4-[(4-methoxyphenyl)methoxy]benzoate (CID 171484206) is methyl 3-bromo-4-[(4-methoxyphenyl)methoxy]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[(4-methoxyphenyl)methoxy]benzoate?
The canonical SMILES for methyl 3-bromo-4-[(4-methoxyphenyl)methoxy]benzoate is COC(=O)c1ccc(OCc2ccc(OC)cc2)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[(4-methoxyphenyl)methoxy]benzoate?
The InChIKey is IUAKQNHNVJJWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO4/c1-19-13-6-3-11(4-7-13)10-21-15-8-5-12(9-14(15)17)16(18)20-2/h3-9H,10H2,1-2H3.
What are the key properties of methyl 3-bromo-4-[(4-methoxyphenyl)methoxy]benzoate?
methyl 3-bromo-4-[(4-methoxyphenyl)methoxy]benzoate has a molecular weight of 351.20 g/mol, XLogP of 3.82, 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-methoxyphenyl)methoxy]benzoate is sourced from PubChem (CID 171484206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).