3-bromo-4-[(4-fluorophenyl)methoxy]benzoate

C14H9BrFO3- — CID 8706894

IUPAC3-bromo-4-[(4-fluorophenyl)methoxy]benzoate
SMILESO=C([O-])c1ccc(OCc2ccc(F)cc2)c(Br)c1
InChIInChI=1S/C14H10BrFO3/c15-12-7-10(14(17)18)3-6-13(12)19-8-9-1-4-11(16)5-2-9/h1-7H,8H2,(H,17,18)/p-1
InChIKeyYZBDKZVRORHBNH-UHFFFAOYSA-M
MW324.13 g/mol
LogP2.53
Rot. Bonds4

About 3-bromo-4-[(4-fluorophenyl)methoxy]benzoate

3-bromo-4-[(4-fluorophenyl)methoxy]benzoate (PubChem CID 8706894) has the molecular formula C14H9BrFO3- and a molecular weight of 324.13 g/mol. Its IUPAC name is 3-bromo-4-[(4-fluorophenyl)methoxy]benzoate.

Molecular Properties

Compound Name3-bromo-4-[(4-fluorophenyl)methoxy]benzoate
PubChem CID8706894
Molecular FormulaC14H9BrFO3-
Molecular Weight324.13 g/mol
Exact Mass322.97
IUPAC Name3-bromo-4-[(4-fluorophenyl)methoxy]benzoate
SMILESO=C([O-])c1ccc(OCc2ccc(F)cc2)c(Br)c1
InChIInChI=1S/C14H10BrFO3/c15-12-7-10(14(17)18)3-6-13(12)19-8-9-1-4-11(16)5-2-9/h1-7H,8H2,(H,17,18)/p-1
InChIKeyYZBDKZVRORHBNH-UHFFFAOYSA-M
XLogP2.53
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.13
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-bromo-4-fluorophenoxy)methyl]benzamide
CID 24526653
4-[(2-bromo-4-formylphenoxy)methyl]benzoate
CID 4745765
2-bromo-1-[(4-bromophenyl)methoxy]-4-fluorobenzene
CID 29278100
3-bromo-4-[(4-methylphenyl)methoxy]benzoic acid
CID 8706873
4-[(4-bromophenyl)methoxy]-3-methoxybenzoate
CID 8706948
2-[4-[(2-bromo-4-fluorophenoxy)methyl]phenyl]acetohydrazide
CID 105351399
3-bromo-4-[(3-bromo-5-fluorophenyl)methoxy]benzoic acid
CID 79706770
(E)-3-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl chloride
CID 91684716
4-[(2,4-dibromophenoxy)methyl]benzoic acid
CID 43235934
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methyl]ethanamine
CID 63046886
3-chloro-4-[(4-fluorophenyl)methoxy]benzamide
CID 91681954
2-bromo-1-[(3-bromo-4-fluorophenyl)methoxy]-4-fluorobenzene
CID 55219072

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(4-fluorophenyl)methoxy]benzoate?
The IUPAC name of 3-bromo-4-[(4-fluorophenyl)methoxy]benzoate (CID 8706894) is 3-bromo-4-[(4-fluorophenyl)methoxy]benzoate.
What is the SMILES notation for 3-bromo-4-[(4-fluorophenyl)methoxy]benzoate?
The canonical SMILES for 3-bromo-4-[(4-fluorophenyl)methoxy]benzoate is O=C([O-])c1ccc(OCc2ccc(F)cc2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(4-fluorophenyl)methoxy]benzoate?
The InChIKey is YZBDKZVRORHBNH-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H10BrFO3/c15-12-7-10(14(17)18)3-6-13(12)19-8-9-1-4-11(16)5-2-9/h1-7H,8H2,(H,17,18)/p-1.
What are the key properties of 3-bromo-4-[(4-fluorophenyl)methoxy]benzoate?
3-bromo-4-[(4-fluorophenyl)methoxy]benzoate has a molecular weight of 324.13 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(4-fluorophenyl)methoxy]benzoate is sourced from PubChem (CID 8706894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).