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

C15H9BrClFO3 — CID 81150939

IUPAC(E)-3-[4-(4-bromo-2-fluorophenoxy)-3-chlorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Oc2ccc(Br)cc2F)c(Cl)c1
InChIInChI=1S/C15H9BrClFO3/c16-10-3-5-14(12(18)8-10)21-13-4-1-9(7-11(13)17)2-6-15(19)20/h1-8H,(H,19,20)/b6-2+
InChIKeyRLXMWGBAPPDSNG-QHHAFSJGSA-N
MW371.59 g/mol
LogP5.13
Rot. Bonds4

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

(E)-3-[4-(4-bromo-2-fluorophenoxy)-3-chlorophenyl]prop-2-enoic acid (PubChem CID 81150939) has the molecular formula C15H9BrClFO3 and a molecular weight of 371.59 g/mol. Its IUPAC name is (E)-3-[4-(4-bromo-2-fluorophenoxy)-3-chlorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(4-bromo-2-fluorophenoxy)-3-chlorophenyl]prop-2-enoic acid
PubChem CID81150939
Molecular FormulaC15H9BrClFO3
Molecular Weight371.59 g/mol
Exact Mass369.94
IUPAC Name(E)-3-[4-(4-bromo-2-fluorophenoxy)-3-chlorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Oc2ccc(Br)cc2F)c(Cl)c1
InChIInChI=1S/C15H9BrClFO3/c16-10-3-5-14(12(18)8-10)21-13-4-1-9(7-11(13)17)2-6-15(19)20/h1-8H,(H,19,20)/b6-2+
InChIKeyRLXMWGBAPPDSNG-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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Related Compounds

(E)-3-[4-(4-bromophenoxy)-3-chlorophenyl]prop-2-enoic acid
CID 81154683
(E)-3-[3-chloro-4-(2-fluoro-5-methylphenoxy)phenyl]prop-2-enoic acid
CID 81151863
(E)-3-[3-chloro-4-(3,4-difluorophenoxy)phenyl]prop-2-enoic acid
CID 81150944
(E)-3-[2-(4-bromo-2-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid
CID 43313447
(E)-3-[6-(4-bromo-2-chlorophenoxy)-3-pyridinyl]prop-2-enoic acid
CID 80633344
(E)-3-[4-[(5-bromo-3-pyridinyl)oxy]-3-chlorophenyl]prop-2-enoic acid
CID 81154684
3-[4-(4-bromo-2-methylphenoxy)-3-methylphenyl]prop-2-enoic acid
CID 76999983
3-[4-(2-chloro-4-methylphenoxy)-3-methylphenyl]prop-2-enoic acid
CID 77000164
(E)-3-[3-(5-bromo-2-chlorophenoxy)-4-methylphenyl]prop-2-enoic acid
CID 105407763
3-[3-chloro-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 57367865
4-[4-(4-bromo-2-fluorophenoxy)phenyl]but-3-en-2-one
CID 4712647
(E)-3-[4-[(5-bromo-2-pyridinyl)methoxy]-3-chlorophenyl]prop-2-enoic acid
CID 104799294

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(4-bromo-2-fluorophenoxy)-3-chlorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(4-bromo-2-fluorophenoxy)-3-chlorophenyl]prop-2-enoic acid (CID 81150939) is (E)-3-[4-(4-bromo-2-fluorophenoxy)-3-chlorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(4-bromo-2-fluorophenoxy)-3-chlorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(4-bromo-2-fluorophenoxy)-3-chlorophenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(Oc2ccc(Br)cc2F)c(Cl)c1.
What is the InChIKey of (E)-3-[4-(4-bromo-2-fluorophenoxy)-3-chlorophenyl]prop-2-enoic acid?
The InChIKey is RLXMWGBAPPDSNG-QHHAFSJGSA-N. The full InChI is InChI=1S/C15H9BrClFO3/c16-10-3-5-14(12(18)8-10)21-13-4-1-9(7-11(13)17)2-6-15(19)20/h1-8H,(H,19,20)/b6-2+.
What are the key properties of (E)-3-[4-(4-bromo-2-fluorophenoxy)-3-chlorophenyl]prop-2-enoic acid?
(E)-3-[4-(4-bromo-2-fluorophenoxy)-3-chlorophenyl]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-(4-bromo-2-fluorophenoxy)-3-chlorophenyl]prop-2-enoic acid is sourced from PubChem (CID 81150939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).