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

C15H9BrF2O3 — CID 106531721

IUPAC(E)-3-[3-(2-bromo-5-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(F)cc(Oc2cc(F)ccc2Br)c1
InChIInChI=1S/C15H9BrF2O3/c16-13-3-2-10(17)8-14(13)21-12-6-9(1-4-15(19)20)5-11(18)7-12/h1-8H,(H,19,20)/b4-1+
InChIKeySSNISLHJRFROQP-DAFODLJHSA-N
MW355.13 g/mol
LogP4.62
Rot. Bonds4

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

(E)-3-[3-(2-bromo-5-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid (PubChem CID 106531721) has the molecular formula C15H9BrF2O3 and a molecular weight of 355.13 g/mol. Its IUPAC name is (E)-3-[3-(2-bromo-5-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(2-bromo-5-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid
PubChem CID106531721
Molecular FormulaC15H9BrF2O3
Molecular Weight355.13 g/mol
Exact Mass353.97
IUPAC Name(E)-3-[3-(2-bromo-5-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(F)cc(Oc2cc(F)ccc2Br)c1
InChIInChI=1S/C15H9BrF2O3/c16-13-3-2-10(17)8-14(13)21-12-6-9(1-4-15(19)20)5-11(18)7-12/h1-8H,(H,19,20)/b4-1+
InChIKeySSNISLHJRFROQP-DAFODLJHSA-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

3-(2-bromophenoxy)-5-fluorobenzaldehyde
CID 106529469
(E)-3-[3-(3-ethylphenoxy)-5-fluorophenyl]prop-2-enoic acid
CID 106531653
3-[3-(4-bromo-3-fluorophenoxy)phenyl]prop-2-enoic acid
CID 77059471
3-[2-chloro-6-(3,5-difluorophenoxy)phenyl]prop-2-enoic acid
CID 76999902
(E)-3-[6-(2-bromo-4-fluorophenoxy)-3-pyridinyl]prop-2-enoic acid
CID 80632966
3-[3-(2,3-difluorophenoxy)phenyl]prop-2-enoic acid
CID 77013854
(E)-3-[2-(4-bromo-2-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid
CID 43313447
2-bromo-6-(3,5-difluorophenoxy)benzoic acid
CID 114888676
(E)-3-[2-(2-bromo-4-methylphenoxy)-5-fluorophenyl]prop-2-enoic acid
CID 43313419
3-[3-(2-bromo-4-methylphenoxy)phenyl]prop-2-enoic acid
CID 77013893
3-[4-(2,4-difluorophenoxy)-2-methylphenyl]prop-2-enoic acid
CID 76936525
3-(7-fluorophenanthren-2-yl)prop-2-enoic acid
CID 54156492

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(2-bromo-5-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(2-bromo-5-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid (CID 106531721) is (E)-3-[3-(2-bromo-5-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(2-bromo-5-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(2-bromo-5-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid is O=C(O)/C=C/c1cc(F)cc(Oc2cc(F)ccc2Br)c1.
What is the InChIKey of (E)-3-[3-(2-bromo-5-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid?
The InChIKey is SSNISLHJRFROQP-DAFODLJHSA-N. The full InChI is InChI=1S/C15H9BrF2O3/c16-13-3-2-10(17)8-14(13)21-12-6-9(1-4-15(19)20)5-11(18)7-12/h1-8H,(H,19,20)/b4-1+.
What are the key properties of (E)-3-[3-(2-bromo-5-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid?
(E)-3-[3-(2-bromo-5-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-[3-(2-bromo-5-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 106531721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).