5-bromo-2-(4-fluorophenoxy)benzoic acid;methyl 5-bromo-2-(4-fluorophenoxy)benzoate

C27H18Br2F2O6 — CID 164969809

IUPAC5-bromo-2-(4-fluorophenoxy)benzoic acid;methyl 5-bromo-2-(4-fluorophenoxy)benzoate
SMILESCOC(=O)c1cc(Br)ccc1Oc1ccc(F)cc1.O=C(O)c1cc(Br)ccc1Oc1ccc(F)cc1
InChIInChI=1S/C14H10BrFO3.C13H8BrFO3/c1-18-14(17)12-8-9(15)2-7-13(12)19-11-5-3-10(16)4-6-11;14-8-1-6-12(11(7-8)13(16)17)18-10-4-2-9(15)3-5-10/h2-8H,1H3;1-7H,(H,16,17)
InChIKeyCYVIRWAWFUYNGV-UHFFFAOYSA-N
MW636.24 g/mol
LogP8.25
Rot. Bonds6

About 5-bromo-2-(4-fluorophenoxy)benzoic acid;methyl 5-bromo-2-(4-fluorophenoxy)benzoate

5-bromo-2-(4-fluorophenoxy)benzoic acid;methyl 5-bromo-2-(4-fluorophenoxy)benzoate (PubChem CID 164969809) has the molecular formula C27H18Br2F2O6 and a molecular weight of 636.24 g/mol. Its IUPAC name is 5-bromo-2-(4-fluorophenoxy)benzoic acid;methyl 5-bromo-2-(4-fluorophenoxy)benzoate.

Molecular Properties

Compound Name5-bromo-2-(4-fluorophenoxy)benzoic acid;methyl 5-bromo-2-(4-fluorophenoxy)benzoate
PubChem CID164969809
Molecular FormulaC27H18Br2F2O6
Molecular Weight636.24 g/mol
Exact Mass633.94
IUPAC Name5-bromo-2-(4-fluorophenoxy)benzoic acid;methyl 5-bromo-2-(4-fluorophenoxy)benzoate
SMILESCOC(=O)c1cc(Br)ccc1Oc1ccc(F)cc1.O=C(O)c1cc(Br)ccc1Oc1ccc(F)cc1
InChIInChI=1S/C14H10BrFO3.C13H8BrFO3/c1-18-14(17)12-8-9(15)2-7-13(12)19-11-5-3-10(16)4-6-11;14-8-1-6-12(11(7-8)13(16)17)18-10-4-2-9(15)3-5-10/h2-8H,1H3;1-7H,(H,16,17)
InChIKeyCYVIRWAWFUYNGV-UHFFFAOYSA-N
XLogP8.25
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.24
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-bromo-2-(4-fluorophenoxy)phenyl]ethanone
CID 82966681
methyl 2-(4-fluorophenoxy)-5-methylbenzoate
CID 143796271
methyl 5-bromo-2-(4-fluorobenzoyl)oxybenzoate
CID 17339880
2-(4-fluorophenoxy)-5-methylbenzoic acid
CID 22767862
2-(4-fluorophenoxy)-5-iodobenzoic acid
CID 70332778
5-bromo-2-(4-bromo-2-carboxyphenoxy)benzoic acid
CID 54758731
1-[4-bromo-2-(4-fluorophenoxy)phenyl]ethanone
CID 82966600
methyl 2-(4-bromo-2-fluorophenoxy)benzoate
CID 90285144
5-bromo-2-(3-chloro-4-fluorophenoxy)benzoic acid
CID 114896165
1-[5-bromo-2-(4-bromophenoxy)phenyl]ethanone
CID 82966680
methyl 5-bromo-2-[3-(4-ethoxyphenyl)phenoxy]benzoate
CID 139491181
4-(4-bromo-2-fluorophenoxy)-2-methylbenzoic acid
CID 62136646

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-fluorophenoxy)benzoic acid;methyl 5-bromo-2-(4-fluorophenoxy)benzoate?
The IUPAC name of 5-bromo-2-(4-fluorophenoxy)benzoic acid;methyl 5-bromo-2-(4-fluorophenoxy)benzoate (CID 164969809) is 5-bromo-2-(4-fluorophenoxy)benzoic acid;methyl 5-bromo-2-(4-fluorophenoxy)benzoate.
What is the SMILES notation for 5-bromo-2-(4-fluorophenoxy)benzoic acid;methyl 5-bromo-2-(4-fluorophenoxy)benzoate?
The canonical SMILES for 5-bromo-2-(4-fluorophenoxy)benzoic acid;methyl 5-bromo-2-(4-fluorophenoxy)benzoate is COC(=O)c1cc(Br)ccc1Oc1ccc(F)cc1.O=C(O)c1cc(Br)ccc1Oc1ccc(F)cc1.
What is the InChIKey of 5-bromo-2-(4-fluorophenoxy)benzoic acid;methyl 5-bromo-2-(4-fluorophenoxy)benzoate?
The InChIKey is CYVIRWAWFUYNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFO3.C13H8BrFO3/c1-18-14(17)12-8-9(15)2-7-13(12)19-11-5-3-10(16)4-6-11;14-8-1-6-12(11(7-8)13(16)17)18-10-4-2-9(15)3-5-10/h2-8H,1H3;1-7H,(H,16,17).
What are the key properties of 5-bromo-2-(4-fluorophenoxy)benzoic acid;methyl 5-bromo-2-(4-fluorophenoxy)benzoate?
5-bromo-2-(4-fluorophenoxy)benzoic acid;methyl 5-bromo-2-(4-fluorophenoxy)benzoate has a molecular weight of 636.24 g/mol, XLogP of 8.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-fluorophenoxy)benzoic acid;methyl 5-bromo-2-(4-fluorophenoxy)benzoate is sourced from PubChem (CID 164969809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).