(E)-3-[4-bromo-2-(3,5-dichlorophenoxy)phenyl]prop-2-enoic acid

C15H9BrCl2O3 — CID 43622106

IUPAC(E)-3-[4-bromo-2-(3,5-dichlorophenoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Br)cc1Oc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C15H9BrCl2O3/c16-10-3-1-9(2-4-15(19)20)14(5-10)21-13-7-11(17)6-12(18)8-13/h1-8H,(H,19,20)/b4-2+
InChIKeyUSOLQCROZSZVDD-DUXPYHPUSA-N
MW388.04 g/mol
LogP5.65
Rot. Bonds4

About (E)-3-[4-bromo-2-(3,5-dichlorophenoxy)phenyl]prop-2-enoic acid

(E)-3-[4-bromo-2-(3,5-dichlorophenoxy)phenyl]prop-2-enoic acid (PubChem CID 43622106) has the molecular formula C15H9BrCl2O3 and a molecular weight of 388.04 g/mol. Its IUPAC name is (E)-3-[4-bromo-2-(3,5-dichlorophenoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-bromo-2-(3,5-dichlorophenoxy)phenyl]prop-2-enoic acid
PubChem CID43622106
Molecular FormulaC15H9BrCl2O3
Molecular Weight388.04 g/mol
Exact Mass385.91
IUPAC Name(E)-3-[4-bromo-2-(3,5-dichlorophenoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Br)cc1Oc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C15H9BrCl2O3/c16-10-3-1-9(2-4-15(19)20)14(5-10)21-13-7-11(17)6-12(18)8-13/h1-8H,(H,19,20)/b4-2+
InChIKeyUSOLQCROZSZVDD-DUXPYHPUSA-N
XLogP5.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.04
LogP ≤ 55.65
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-[4-bromo-2-[4-(hydroxymethyl)phenoxy]phenyl]prop-2-enoic acid
CID 61228181
3-[4-bromo-2-(2,4-dibromophenoxy)phenyl]prop-2-enoic acid
CID 77055105
(E)-3-[4-bromo-2-(2-bromophenoxy)phenyl]prop-2-enoic acid
CID 43364833
(E)-3-(4-bromo-2-chlorophenyl)prop-2-enoic acid
CID 52982958
(E)-3-[4-bromo-2-(2-cyanophenoxy)phenyl]prop-2-enoic acid
CID 43364862
(E)-3-[2-chloro-6-(3,5-dichlorophenoxy)phenyl]prop-2-enoic acid
CID 43622101
(E)-3-[4-(4-bromophenoxy)-3-chlorophenyl]prop-2-enoic acid
CID 81154683
(E)-3-[3-(3,5-dichlorophenoxy)-4-methylphenyl]prop-2-enoic acid
CID 105407713
3-(4-bromo-2-hydroxyphenyl)prop-2-enoic acid
CID 169461099
(E)-3-[4-chloro-2-(3-ethylphenoxy)phenyl]prop-2-enoic acid
CID 114858813
(E)-3-[4-(4-bromo-2-fluorophenoxy)-3-chlorophenyl]prop-2-enoic acid
CID 81150939
4-(2-carboxyethenyl)-3-(4-methoxyphenoxy)phenolate
CID 54725813

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-bromo-2-(3,5-dichlorophenoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-bromo-2-(3,5-dichlorophenoxy)phenyl]prop-2-enoic acid (CID 43622106) is (E)-3-[4-bromo-2-(3,5-dichlorophenoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-bromo-2-(3,5-dichlorophenoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-bromo-2-(3,5-dichlorophenoxy)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(Br)cc1Oc1cc(Cl)cc(Cl)c1.
What is the InChIKey of (E)-3-[4-bromo-2-(3,5-dichlorophenoxy)phenyl]prop-2-enoic acid?
The InChIKey is USOLQCROZSZVDD-DUXPYHPUSA-N. The full InChI is InChI=1S/C15H9BrCl2O3/c16-10-3-1-9(2-4-15(19)20)14(5-10)21-13-7-11(17)6-12(18)8-13/h1-8H,(H,19,20)/b4-2+.
What are the key properties of (E)-3-[4-bromo-2-(3,5-dichlorophenoxy)phenyl]prop-2-enoic acid?
(E)-3-[4-bromo-2-(3,5-dichlorophenoxy)phenyl]prop-2-enoic acid has a molecular weight of 388.04 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-bromo-2-(3,5-dichlorophenoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 43622106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).