3-[4-bromo-2-(2,4-dibromophenoxy)phenyl]prop-2-enoic acid

C15H9Br3O3 — CID 77055105

IUPAC3-[4-bromo-2-(2,4-dibromophenoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(Br)cc1Oc1ccc(Br)cc1Br
InChIInChI=1S/C15H9Br3O3/c16-10-4-5-13(12(18)7-10)21-14-8-11(17)3-1-9(14)2-6-15(19)20/h1-8H,(H,19,20)
InChIKeyFOPPKXJPFAQJOL-UHFFFAOYSA-N
MW476.95 g/mol
LogP5.86
Rot. Bonds4

About 3-[4-bromo-2-(2,4-dibromophenoxy)phenyl]prop-2-enoic acid

3-[4-bromo-2-(2,4-dibromophenoxy)phenyl]prop-2-enoic acid (PubChem CID 77055105) has the molecular formula C15H9Br3O3 and a molecular weight of 476.95 g/mol. Its IUPAC name is 3-[4-bromo-2-(2,4-dibromophenoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-bromo-2-(2,4-dibromophenoxy)phenyl]prop-2-enoic acid
PubChem CID77055105
Molecular FormulaC15H9Br3O3
Molecular Weight476.95 g/mol
Exact Mass473.81
IUPAC Name3-[4-bromo-2-(2,4-dibromophenoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(Br)cc1Oc1ccc(Br)cc1Br
InChIInChI=1S/C15H9Br3O3/c16-10-4-5-13(12(18)7-10)21-14-8-11(17)3-1-9(14)2-6-15(19)20/h1-8H,(H,19,20)
InChIKeyFOPPKXJPFAQJOL-UHFFFAOYSA-N
XLogP5.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.95
LogP ≤ 55.86
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-[4-bromo-2-(2-bromophenoxy)phenyl]prop-2-enoic acid
CID 43364833
3-[4-bromo-2-[4-(hydroxymethyl)phenoxy]phenyl]prop-2-enoic acid
CID 61228181
(E)-3-[4-bromo-2-(3,5-dichlorophenoxy)phenyl]prop-2-enoic acid
CID 43622106
(E)-3-[4-bromo-2-(2-cyanophenoxy)phenyl]prop-2-enoic acid
CID 43364862
(E)-3-[2-(4-bromo-2-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid
CID 43313447
3-(4-bromo-2-hydroxyphenyl)prop-2-enoic acid
CID 169461099
(E)-3-[2-(2-bromo-4-methylphenoxy)-5-fluorophenyl]prop-2-enoic acid
CID 43313419
(E)-3-(4-bromo-2-chlorophenyl)prop-2-enoic acid
CID 52982958
3-[4-(4-bromo-2-methylphenoxy)-3-methylphenyl]prop-2-enoic acid
CID 76999983
1,4-dibromo-2-(2,4-dibromophenoxy)benzene
CID 15509892
3-(2-amino-5-bromophenyl)prop-2-enoic acid
CID 154064059
(E)-3-(4-bromo-2-hydrazinylphenyl)prop-2-enoic acid
CID 118839664

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-2-(2,4-dibromophenoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-bromo-2-(2,4-dibromophenoxy)phenyl]prop-2-enoic acid (CID 77055105) is 3-[4-bromo-2-(2,4-dibromophenoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-bromo-2-(2,4-dibromophenoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-bromo-2-(2,4-dibromophenoxy)phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(Br)cc1Oc1ccc(Br)cc1Br.
What is the InChIKey of 3-[4-bromo-2-(2,4-dibromophenoxy)phenyl]prop-2-enoic acid?
The InChIKey is FOPPKXJPFAQJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Br3O3/c16-10-4-5-13(12(18)7-10)21-14-8-11(17)3-1-9(14)2-6-15(19)20/h1-8H,(H,19,20).
What are the key properties of 3-[4-bromo-2-(2,4-dibromophenoxy)phenyl]prop-2-enoic acid?
3-[4-bromo-2-(2,4-dibromophenoxy)phenyl]prop-2-enoic acid has a molecular weight of 476.95 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-2-(2,4-dibromophenoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 77055105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).