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

C15H9BrClFO3 — CID 82718387

IUPAC(E)-3-[4-bromo-2-(4-chloro-3-fluorophenoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Br)cc1Oc1ccc(Cl)c(F)c1
InChIInChI=1S/C15H9BrClFO3/c16-10-3-1-9(2-6-15(19)20)14(7-10)21-11-4-5-12(17)13(18)8-11/h1-8H,(H,19,20)/b6-2+
InChIKeyOMAPBMJCBXHSDM-QHHAFSJGSA-N
MW371.59 g/mol
LogP5.13
Rot. Bonds4

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

(E)-3-[4-bromo-2-(4-chloro-3-fluorophenoxy)phenyl]prop-2-enoic acid (PubChem CID 82718387) has the molecular formula C15H9BrClFO3 and a molecular weight of 371.59 g/mol. Its IUPAC name is (E)-3-[4-bromo-2-(4-chloro-3-fluorophenoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-bromo-2-(4-chloro-3-fluorophenoxy)phenyl]prop-2-enoic acid
PubChem CID82718387
Molecular FormulaC15H9BrClFO3
Molecular Weight371.59 g/mol
Exact Mass369.94
IUPAC Name(E)-3-[4-bromo-2-(4-chloro-3-fluorophenoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Br)cc1Oc1ccc(Cl)c(F)c1
InChIInChI=1S/C15H9BrClFO3/c16-10-3-1-9(2-6-15(19)20)14(7-10)21-11-4-5-12(17)13(18)8-11/h1-8H,(H,19,20)/b6-2+
InChIKeyOMAPBMJCBXHSDM-QHHAFSJGSA-N
XLogP5.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.59
LogP ≤ 55.13
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-bromo-2-(4-chloro-3-fluorophenoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-bromo-2-(4-chloro-3-fluorophenoxy)phenyl]prop-2-enoic acid (CID 82718387) is (E)-3-[4-bromo-2-(4-chloro-3-fluorophenoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-bromo-2-(4-chloro-3-fluorophenoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-bromo-2-(4-chloro-3-fluorophenoxy)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(Br)cc1Oc1ccc(Cl)c(F)c1.
What is the InChIKey of (E)-3-[4-bromo-2-(4-chloro-3-fluorophenoxy)phenyl]prop-2-enoic acid?
The InChIKey is OMAPBMJCBXHSDM-QHHAFSJGSA-N. The full InChI is InChI=1S/C15H9BrClFO3/c16-10-3-1-9(2-6-15(19)20)14(7-10)21-11-4-5-12(17)13(18)8-11/h1-8H,(H,19,20)/b6-2+.
What are the key properties of (E)-3-[4-bromo-2-(4-chloro-3-fluorophenoxy)phenyl]prop-2-enoic acid?
(E)-3-[4-bromo-2-(4-chloro-3-fluorophenoxy)phenyl]prop-2-enoic acid has a molecular weight of 371.59 g/mol, XLogP of 5.13, 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-(4-chloro-3-fluorophenoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 82718387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).