(E)-3-[2-(4-bromo-2-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid

C15H9BrF2O3 — CID 43313447

IUPAC(E)-3-[2-(4-bromo-2-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(F)ccc1Oc1ccc(Br)cc1F
InChIInChI=1S/C15H9BrF2O3/c16-10-2-4-14(12(18)8-10)21-13-5-3-11(17)7-9(13)1-6-15(19)20/h1-8H,(H,19,20)/b6-1+
InChIKeyITPARHTURWWMBW-LZCJLJQNSA-N
MW355.13 g/mol
LogP4.62
Rot. Bonds4

About (E)-3-[2-(4-bromo-2-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid

(E)-3-[2-(4-bromo-2-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid (PubChem CID 43313447) has the molecular formula C15H9BrF2O3 and a molecular weight of 355.13 g/mol. Its IUPAC name is (E)-3-[2-(4-bromo-2-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(4-bromo-2-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid
PubChem CID43313447
Molecular FormulaC15H9BrF2O3
Molecular Weight355.13 g/mol
Exact Mass353.97
IUPAC Name(E)-3-[2-(4-bromo-2-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(F)ccc1Oc1ccc(Br)cc1F
InChIInChI=1S/C15H9BrF2O3/c16-10-2-4-14(12(18)8-10)21-13-5-3-11(17)7-9(13)1-6-15(19)20/h1-8H,(H,19,20)/b6-1+
InChIKeyITPARHTURWWMBW-LZCJLJQNSA-N
XLogP4.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.13
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2-(2-bromo-4-methylphenoxy)-5-fluorophenyl]prop-2-enoic acid
CID 43313419
(E)-3-[4-(4-bromo-2-fluorophenoxy)-3-chlorophenyl]prop-2-enoic acid
CID 81150939
3-[2-(2-chloro-4-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid
CID 77000074
3-[5-bromo-2-[2-(4-fluorophenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20986079
(E)-3-[2-(3-chloro-2-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid
CID 116689639
3-[4-bromo-2-(2,4-dibromophenoxy)phenyl]prop-2-enoic acid
CID 77055105
3-[2-(2-chloro-4-fluorophenoxy)phenyl]prop-2-enoic acid
CID 76886621
3-[4-(2,4-difluorophenoxy)-2-methylphenyl]prop-2-enoic acid
CID 76936525
(E)-3-[2-(difluoromethoxy)-5-fluorophenyl]prop-2-enoic acid
CID 103693996
(E)-3-[4-bromo-2-(2-bromophenoxy)phenyl]prop-2-enoic acid
CID 43364833
(E)-3-[2-[(4-bromo-2-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 43438791
(E)-3-(2,4-difluorophenyl)prop-2-enoic acid
CID 5374945

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(4-bromo-2-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(4-bromo-2-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid (CID 43313447) is (E)-3-[2-(4-bromo-2-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(4-bromo-2-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(4-bromo-2-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid is O=C(O)/C=C/c1cc(F)ccc1Oc1ccc(Br)cc1F.
What is the InChIKey of (E)-3-[2-(4-bromo-2-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid?
The InChIKey is ITPARHTURWWMBW-LZCJLJQNSA-N. The full InChI is InChI=1S/C15H9BrF2O3/c16-10-2-4-14(12(18)8-10)21-13-5-3-11(17)7-9(13)1-6-15(19)20/h1-8H,(H,19,20)/b6-1+.
What are the key properties of (E)-3-[2-(4-bromo-2-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid?
(E)-3-[2-(4-bromo-2-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid has a molecular weight of 355.13 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(4-bromo-2-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 43313447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).