5-[3-(3,5-dichlorophenoxy)phenyl]penta-2,4-dienoic acid

C17H12Cl2O3 — CID 54370728

IUPAC5-[3-(3,5-dichlorophenoxy)phenyl]penta-2,4-dienoic acid
SMILESO=C(O)C=CC=Cc1cccc(Oc2cc(Cl)cc(Cl)c2)c1
InChIInChI=1S/C17H12Cl2O3/c18-13-9-14(19)11-16(10-13)22-15-6-3-5-12(8-15)4-1-2-7-17(20)21/h1-11H,(H,20,21)
InChIKeyUSZYEMBPSMQPPK-UHFFFAOYSA-N
MW335.19 g/mol
LogP5.44
Rot. Bonds5

About 5-[3-(3,5-dichlorophenoxy)phenyl]penta-2,4-dienoic acid

5-[3-(3,5-dichlorophenoxy)phenyl]penta-2,4-dienoic acid (PubChem CID 54370728) has the molecular formula C17H12Cl2O3 and a molecular weight of 335.19 g/mol. Its IUPAC name is 5-[3-(3,5-dichlorophenoxy)phenyl]penta-2,4-dienoic acid.

Molecular Properties

Compound Name5-[3-(3,5-dichlorophenoxy)phenyl]penta-2,4-dienoic acid
PubChem CID54370728
Molecular FormulaC17H12Cl2O3
Molecular Weight335.19 g/mol
Exact Mass334.02
IUPAC Name5-[3-(3,5-dichlorophenoxy)phenyl]penta-2,4-dienoic acid
SMILESO=C(O)C=CC=Cc1cccc(Oc2cc(Cl)cc(Cl)c2)c1
InChIInChI=1S/C17H12Cl2O3/c18-13-9-14(19)11-16(10-13)22-15-6-3-5-12(8-15)4-1-2-7-17(20)21/h1-11H,(H,20,21)
InChIKeyUSZYEMBPSMQPPK-UHFFFAOYSA-N
XLogP5.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.19
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E,4Z)-5-(3-methoxyphenyl)penta-2,4-dienoic acid
CID 86306504
3-[3-(4-methoxyphenoxy)phenyl]prop-2-enoic acid
CID 54322707
(E)-3-[3-(3,5-dichlorophenoxy)-4-methylphenyl]prop-2-enoic acid
CID 105407713
3-[3-(4-ethoxyphenoxy)phenyl]prop-2-enoic acid
CID 77013821
[3-(3,5-dichlorophenoxy)phenyl]methylidenehydrazine
CID 168529070
3-(4-chlorophenyl)prop-2-enoic acid;5-phenylpenta-2,4-dienoic acid
CID 173256953
5-phenylpenta-2,4-dienoic acid;hydrochloride
CID 173012318
(E)-3-[2-chloro-6-(3,5-dichlorophenoxy)phenyl]prop-2-enoic acid
CID 43622101
3-[3-(3-propan-2-ylphenoxy)phenyl]prop-2-enoic acid
CID 77013834
3-[3-(4-bromo-3-fluorophenoxy)phenyl]prop-2-enoic acid
CID 77059471
ethene;5-phenylpenta-2,4-dienoic acid
CID 161205053
(2E,4E)-5-(3-ethylphenyl)penta-2,4-dienoic acid
CID 22003641

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3,5-dichlorophenoxy)phenyl]penta-2,4-dienoic acid?
The IUPAC name of 5-[3-(3,5-dichlorophenoxy)phenyl]penta-2,4-dienoic acid (CID 54370728) is 5-[3-(3,5-dichlorophenoxy)phenyl]penta-2,4-dienoic acid.
What is the SMILES notation for 5-[3-(3,5-dichlorophenoxy)phenyl]penta-2,4-dienoic acid?
The canonical SMILES for 5-[3-(3,5-dichlorophenoxy)phenyl]penta-2,4-dienoic acid is O=C(O)C=CC=Cc1cccc(Oc2cc(Cl)cc(Cl)c2)c1.
What is the InChIKey of 5-[3-(3,5-dichlorophenoxy)phenyl]penta-2,4-dienoic acid?
The InChIKey is USZYEMBPSMQPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2O3/c18-13-9-14(19)11-16(10-13)22-15-6-3-5-12(8-15)4-1-2-7-17(20)21/h1-11H,(H,20,21).
What are the key properties of 5-[3-(3,5-dichlorophenoxy)phenyl]penta-2,4-dienoic acid?
5-[3-(3,5-dichlorophenoxy)phenyl]penta-2,4-dienoic acid has a molecular weight of 335.19 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3,5-dichlorophenoxy)phenyl]penta-2,4-dienoic acid is sourced from PubChem (CID 54370728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).