(E)-4-[4-(4-bromo-2-chlorophenoxy)phenoxy]pent-2-enoic acid

C17H14BrClO4 — CID 23464160

IUPAC(E)-4-[4-(4-bromo-2-chlorophenoxy)phenoxy]pent-2-enoic acid
SMILESCC(/C=C/C(=O)O)Oc1ccc(Oc2ccc(Br)cc2Cl)cc1
InChIInChI=1S/C17H14BrClO4/c1-11(2-9-17(20)21)22-13-4-6-14(7-5-13)23-16-8-3-12(18)10-15(16)19/h2-11H,1H3,(H,20,21)/b9-2+
InChIKeyFBJUCCQENTWGKU-XNWCZRBMSA-N
MW397.65 g/mol
LogP5.30
Rot. Bonds6

About (E)-4-[4-(4-bromo-2-chlorophenoxy)phenoxy]pent-2-enoic acid

(E)-4-[4-(4-bromo-2-chlorophenoxy)phenoxy]pent-2-enoic acid (PubChem CID 23464160) has the molecular formula C17H14BrClO4 and a molecular weight of 397.65 g/mol. Its IUPAC name is (E)-4-[4-(4-bromo-2-chlorophenoxy)phenoxy]pent-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-(4-bromo-2-chlorophenoxy)phenoxy]pent-2-enoic acid
PubChem CID23464160
Molecular FormulaC17H14BrClO4
Molecular Weight397.65 g/mol
Exact Mass395.98
IUPAC Name(E)-4-[4-(4-bromo-2-chlorophenoxy)phenoxy]pent-2-enoic acid
SMILESCC(/C=C/C(=O)O)Oc1ccc(Oc2ccc(Br)cc2Cl)cc1
InChIInChI=1S/C17H14BrClO4/c1-11(2-9-17(20)21)22-13-4-6-14(7-5-13)23-16-8-3-12(18)10-15(16)19/h2-11H,1H3,(H,20,21)/b9-2+
InChIKeyFBJUCCQENTWGKU-XNWCZRBMSA-N
XLogP5.30
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.65
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[4-(4-bromo-2-chlorophenoxy)phenoxy]pent-2-enoate
CID 54017619
(E)-3-[4-(4-bromophenoxy)-3-chlorophenyl]prop-2-enoic acid
CID 81154683
4-(4-hydroxyphenoxy)pent-2-enoic acid
CID 56608257
pentan-2-yl 2-[4-(4-bromo-2-chlorophenoxy)phenoxy]propanoate
CID 57175262
(Z)-2-[4-(4-bromo-2-chlorophenoxy)phenoxy]pent-2-enoyl chloride
CID 88763967
(1R)-1-[4-(4-bromophenoxy)-3-chlorophenyl]ethanol
CID 78941541
3-(4-bromo-2-chlorophenoxy)butanoic acid
CID 43536124
4-bromo-2-chloro-1-(3-propan-2-ylphenoxy)benzene
CID 162362054
4-(4-bromo-2-chlorophenoxy)benzenesulfonyl chloride
CID 43114279
(E)-3-[6-(4-bromo-2-chlorophenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 80638506
1-[2-amino-4-(4-bromo-2-chlorophenoxy)phenyl]ethanone
CID 104529281
1-[4-(4-bromo-2-chlorophenoxy)phenyl]-N-ethylethanamine
CID 43285711

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(4-bromo-2-chlorophenoxy)phenoxy]pent-2-enoic acid?
The IUPAC name of (E)-4-[4-(4-bromo-2-chlorophenoxy)phenoxy]pent-2-enoic acid (CID 23464160) is (E)-4-[4-(4-bromo-2-chlorophenoxy)phenoxy]pent-2-enoic acid.
What is the SMILES notation for (E)-4-[4-(4-bromo-2-chlorophenoxy)phenoxy]pent-2-enoic acid?
The canonical SMILES for (E)-4-[4-(4-bromo-2-chlorophenoxy)phenoxy]pent-2-enoic acid is CC(/C=C/C(=O)O)Oc1ccc(Oc2ccc(Br)cc2Cl)cc1.
What is the InChIKey of (E)-4-[4-(4-bromo-2-chlorophenoxy)phenoxy]pent-2-enoic acid?
The InChIKey is FBJUCCQENTWGKU-XNWCZRBMSA-N. The full InChI is InChI=1S/C17H14BrClO4/c1-11(2-9-17(20)21)22-13-4-6-14(7-5-13)23-16-8-3-12(18)10-15(16)19/h2-11H,1H3,(H,20,21)/b9-2+.
What are the key properties of (E)-4-[4-(4-bromo-2-chlorophenoxy)phenoxy]pent-2-enoic acid?
(E)-4-[4-(4-bromo-2-chlorophenoxy)phenoxy]pent-2-enoic acid has a molecular weight of 397.65 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(4-bromo-2-chlorophenoxy)phenoxy]pent-2-enoic acid is sourced from PubChem (CID 23464160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).