(E)-3-[4-bromo-2-(2-bromophenoxy)phenyl]prop-2-enoic acid

C15H10Br2O3 — CID 43364833

IUPAC(E)-3-[4-bromo-2-(2-bromophenoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Br)cc1Oc1ccccc1Br
InChIInChI=1S/C15H10Br2O3/c16-11-7-5-10(6-8-15(18)19)14(9-11)20-13-4-2-1-3-12(13)17/h1-9H,(H,18,19)/b8-6+
InChIKeyPGJCNVWZQQGGPC-SOFGYWHQSA-N
MW398.05 g/mol
LogP5.10
Rot. Bonds4

About (E)-3-[4-bromo-2-(2-bromophenoxy)phenyl]prop-2-enoic acid

(E)-3-[4-bromo-2-(2-bromophenoxy)phenyl]prop-2-enoic acid (PubChem CID 43364833) has the molecular formula C15H10Br2O3 and a molecular weight of 398.05 g/mol. Its IUPAC name is (E)-3-[4-bromo-2-(2-bromophenoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-bromo-2-(2-bromophenoxy)phenyl]prop-2-enoic acid
PubChem CID43364833
Molecular FormulaC15H10Br2O3
Molecular Weight398.05 g/mol
Exact Mass395.90
IUPAC Name(E)-3-[4-bromo-2-(2-bromophenoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Br)cc1Oc1ccccc1Br
InChIInChI=1S/C15H10Br2O3/c16-11-7-5-10(6-8-15(18)19)14(9-11)20-13-4-2-1-3-12(13)17/h1-9H,(H,18,19)/b8-6+
InChIKeyPGJCNVWZQQGGPC-SOFGYWHQSA-N
XLogP5.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.05
LogP ≤ 55.10
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-(2,4-dibromophenoxy)phenyl]prop-2-enoic acid
CID 77055105
(E)-3-[4-bromo-2-(2-cyanophenoxy)phenyl]prop-2-enoic acid
CID 43364862
(E)-3-[4-bromo-2-(3,5-dichlorophenoxy)phenyl]prop-2-enoic acid
CID 43622106
3-[4-bromo-2-[4-(hydroxymethyl)phenoxy]phenyl]prop-2-enoic acid
CID 61228181
(E)-3-(2-bromophenyl)prop-2-enoic acid
CID 688321
(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-[(4-bromo-2-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 43438791
3-(2-phenoxyphenyl)prop-2-enoic acid
CID 737422
(E)-3-(4-bromo-2-chlorophenyl)prop-2-enoic acid
CID 52982958
(E)-3-[6-(2-bromophenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 80633413
(E)-3-[2-(2-bromo-4-methylphenoxy)-5-fluorophenyl]prop-2-enoic acid
CID 43313419

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-bromo-2-(2-bromophenoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-bromo-2-(2-bromophenoxy)phenyl]prop-2-enoic acid (CID 43364833) is (E)-3-[4-bromo-2-(2-bromophenoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-bromo-2-(2-bromophenoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-bromo-2-(2-bromophenoxy)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(Br)cc1Oc1ccccc1Br.
What is the InChIKey of (E)-3-[4-bromo-2-(2-bromophenoxy)phenyl]prop-2-enoic acid?
The InChIKey is PGJCNVWZQQGGPC-SOFGYWHQSA-N. The full InChI is InChI=1S/C15H10Br2O3/c16-11-7-5-10(6-8-15(18)19)14(9-11)20-13-4-2-1-3-12(13)17/h1-9H,(H,18,19)/b8-6+.
What are the key properties of (E)-3-[4-bromo-2-(2-bromophenoxy)phenyl]prop-2-enoic acid?
(E)-3-[4-bromo-2-(2-bromophenoxy)phenyl]prop-2-enoic acid has a molecular weight of 398.05 g/mol, XLogP of 5.10, 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-(2-bromophenoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 43364833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).