methyl 3-bromo-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzoate

C16H14BrFO4 — CID 57467636

IUPACmethyl 3-bromo-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzoate
SMILESCOC(=O)c1cc(F)c(OCc2ccc(OC)cc2)c(Br)c1
InChIInChI=1S/C16H14BrFO4/c1-20-12-5-3-10(4-6-12)9-22-15-13(17)7-11(8-14(15)18)16(19)21-2/h3-8H,9H2,1-2H3
InChIKeyNWELOMONGSHTHI-UHFFFAOYSA-N
MW369.19 g/mol
LogP3.96
Rot. Bonds5

About methyl 3-bromo-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzoate

methyl 3-bromo-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzoate (PubChem CID 57467636) has the molecular formula C16H14BrFO4 and a molecular weight of 369.19 g/mol. Its IUPAC name is methyl 3-bromo-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzoate
PubChem CID57467636
Molecular FormulaC16H14BrFO4
Molecular Weight369.19 g/mol
Exact Mass368.01
IUPAC Namemethyl 3-bromo-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzoate
SMILESCOC(=O)c1cc(F)c(OCc2ccc(OC)cc2)c(Br)c1
InChIInChI=1S/C16H14BrFO4/c1-20-12-5-3-10(4-6-12)9-22-15-13(17)7-11(8-14(15)18)16(19)21-2/h3-8H,9H2,1-2H3
InChIKeyNWELOMONGSHTHI-UHFFFAOYSA-N
XLogP3.96
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.19
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methane;methyl 3-bromo-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzoate
CID 160603414
methyl 3-bromo-4-[(4-methoxyphenyl)methoxy]benzoate
CID 171484206
methyl 3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxybenzoate
CID 91679930
3-bromo-5-fluoro-2-[(4-methoxyphenyl)methoxy]aniline
CID 43379351
2-[3,5-dibromo-4-methoxy-2-[(4-methoxyphenyl)methoxy]phenyl]acetic acid
CID 10766372
(4-methoxyphenyl)methyl 3-bromo-4-[(4-methoxyphenyl)methoxy]benzoate
CID 142526842
1-[3,5-difluoro-4-[(4-methoxyphenyl)methoxy]phenyl]-N-methylmethanamine
CID 79881861
methyl 4-amino-3-[(4-methoxyphenyl)methoxy]benzoate
CID 43380178
methyl 4-[(3-bromo-4-methoxyphenyl)methoxy]benzoate
CID 60673471
methyl 3,5-dimethyl-4-[(4-methylphenyl)methoxy]benzoate
CID 99965462
methyl 2-amino-5-[(4-methoxyphenyl)methoxy]benzoate
CID 61305630
(4-methoxycarbonylphenyl)methyl 2-bromo-5-methoxybenzoate
CID 2637273

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzoate?
The IUPAC name of methyl 3-bromo-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzoate (CID 57467636) is methyl 3-bromo-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzoate.
What is the SMILES notation for methyl 3-bromo-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzoate?
The canonical SMILES for methyl 3-bromo-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzoate is COC(=O)c1cc(F)c(OCc2ccc(OC)cc2)c(Br)c1.
What is the InChIKey of methyl 3-bromo-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzoate?
The InChIKey is NWELOMONGSHTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFO4/c1-20-12-5-3-10(4-6-12)9-22-15-13(17)7-11(8-14(15)18)16(19)21-2/h3-8H,9H2,1-2H3.
What are the key properties of methyl 3-bromo-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzoate?
methyl 3-bromo-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzoate has a molecular weight of 369.19 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzoate is sourced from PubChem (CID 57467636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).