(Z)-2-[4-(4-bromo-2-chlorophenoxy)phenoxy]pent-2-enoyl chloride

C17H13BrCl2O3 — CID 88763967

IUPAC(Z)-2-[4-(4-bromo-2-chlorophenoxy)phenoxy]pent-2-enoyl chloride
SMILESCC/C=C(\Oc1ccc(Oc2ccc(Br)cc2Cl)cc1)C(=O)Cl
InChIInChI=1S/C17H13BrCl2O3/c1-2-3-16(17(20)21)23-13-7-5-12(6-8-13)22-15-9-4-11(18)10-14(15)19/h3-10H,2H2,1H3/b16-3-
InChIKeyXZIDPLLTKHZHRM-XFQLMFQHSA-N
MW416.10 g/mol
LogP6.33
Rot. Bonds6

About (Z)-2-[4-(4-bromo-2-chlorophenoxy)phenoxy]pent-2-enoyl chloride

(Z)-2-[4-(4-bromo-2-chlorophenoxy)phenoxy]pent-2-enoyl chloride (PubChem CID 88763967) has the molecular formula C17H13BrCl2O3 and a molecular weight of 416.10 g/mol. Its IUPAC name is (Z)-2-[4-(4-bromo-2-chlorophenoxy)phenoxy]pent-2-enoyl chloride.

Molecular Properties

Compound Name(Z)-2-[4-(4-bromo-2-chlorophenoxy)phenoxy]pent-2-enoyl chloride
PubChem CID88763967
Molecular FormulaC17H13BrCl2O3
Molecular Weight416.10 g/mol
Exact Mass413.94
IUPAC Name(Z)-2-[4-(4-bromo-2-chlorophenoxy)phenoxy]pent-2-enoyl chloride
SMILESCC/C=C(\Oc1ccc(Oc2ccc(Br)cc2Cl)cc1)C(=O)Cl
InChIInChI=1S/C17H13BrCl2O3/c1-2-3-16(17(20)21)23-13-7-5-12(6-8-13)22-15-9-4-11(18)10-14(15)19/h3-10H,2H2,1H3/b16-3-
InChIKeyXZIDPLLTKHZHRM-XFQLMFQHSA-N
XLogP6.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.10
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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)-4-[4-(4-bromo-2-chlorophenoxy)phenoxy]pent-2-enoic acid
CID 23464160
pentan-2-yl 2-[4-(4-bromo-2-chlorophenoxy)phenoxy]propanoate
CID 57175262
1-[2-amino-4-(4-bromo-2-chlorophenoxy)phenyl]ethanone
CID 104529281
1-[4-(4-bromo-2-chlorophenoxy)phenyl]-N-ethylethanamine
CID 43285711
[4-(2,4-dichlorophenoxy)phenyl] propanoate
CID 67553768
4-(4-bromo-2-chlorophenoxy)benzenesulfonyl chloride
CID 43114279
(1R)-1-[4-(4-bromophenoxy)-3-chlorophenyl]ethanol
CID 78941541
4-bromo-2-chloro-1-(3-propan-2-ylphenoxy)benzene
CID 162362054
(Z)-2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]but-2-enoic acid
CID 70608647
2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]but-2-enoic acid
CID 54400274
N-[[4-(4-bromo-2-chlorophenoxy)-2-methylphenyl]methyl]ethanamine
CID 63550708

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-(4-bromo-2-chlorophenoxy)phenoxy]pent-2-enoyl chloride?
The IUPAC name of (Z)-2-[4-(4-bromo-2-chlorophenoxy)phenoxy]pent-2-enoyl chloride (CID 88763967) is (Z)-2-[4-(4-bromo-2-chlorophenoxy)phenoxy]pent-2-enoyl chloride.
What is the SMILES notation for (Z)-2-[4-(4-bromo-2-chlorophenoxy)phenoxy]pent-2-enoyl chloride?
The canonical SMILES for (Z)-2-[4-(4-bromo-2-chlorophenoxy)phenoxy]pent-2-enoyl chloride is CC/C=C(\Oc1ccc(Oc2ccc(Br)cc2Cl)cc1)C(=O)Cl.
What is the InChIKey of (Z)-2-[4-(4-bromo-2-chlorophenoxy)phenoxy]pent-2-enoyl chloride?
The InChIKey is XZIDPLLTKHZHRM-XFQLMFQHSA-N. The full InChI is InChI=1S/C17H13BrCl2O3/c1-2-3-16(17(20)21)23-13-7-5-12(6-8-13)22-15-9-4-11(18)10-14(15)19/h3-10H,2H2,1H3/b16-3-.
What are the key properties of (Z)-2-[4-(4-bromo-2-chlorophenoxy)phenoxy]pent-2-enoyl chloride?
(Z)-2-[4-(4-bromo-2-chlorophenoxy)phenoxy]pent-2-enoyl chloride has a molecular weight of 416.10 g/mol, XLogP of 6.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[4-(4-bromo-2-chlorophenoxy)phenoxy]pent-2-enoyl chloride is sourced from PubChem (CID 88763967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).