(3E)-5-(3-chlorophenoxy)-1-(4-fluorophenoxy)octa-3,7-diene-2,6-diol

C20H20ClFO4 — CID 173456327

IUPAC(3E)-5-(3-chlorophenoxy)-1-(4-fluorophenoxy)octa-3,7-diene-2,6-diol
SMILESC=CC(O)C(/C=C/C(O)COc1ccc(F)cc1)Oc1cccc(Cl)c1
InChIInChI=1S/C20H20ClFO4/c1-2-19(24)20(26-18-5-3-4-14(21)12-18)11-8-16(23)13-25-17-9-6-15(22)7-10-17/h2-12,16,19-20,23-24H,1,13H2/b11-8+
InChIKeyYXXQVIFPZZMYEZ-DHZHZOJOSA-N
MW378.83 g/mol
LogP3.77
Rot. Bonds9

About (3E)-5-(3-chlorophenoxy)-1-(4-fluorophenoxy)octa-3,7-diene-2,6-diol

(3E)-5-(3-chlorophenoxy)-1-(4-fluorophenoxy)octa-3,7-diene-2,6-diol (PubChem CID 173456327) has the molecular formula C20H20ClFO4 and a molecular weight of 378.83 g/mol. Its IUPAC name is (3E)-5-(3-chlorophenoxy)-1-(4-fluorophenoxy)octa-3,7-diene-2,6-diol.

Molecular Properties

Compound Name(3E)-5-(3-chlorophenoxy)-1-(4-fluorophenoxy)octa-3,7-diene-2,6-diol
PubChem CID173456327
Molecular FormulaC20H20ClFO4
Molecular Weight378.83 g/mol
Exact Mass378.10
IUPAC Name(3E)-5-(3-chlorophenoxy)-1-(4-fluorophenoxy)octa-3,7-diene-2,6-diol
SMILESC=CC(O)C(/C=C/C(O)COc1ccc(F)cc1)Oc1cccc(Cl)c1
InChIInChI=1S/C20H20ClFO4/c1-2-19(24)20(26-18-5-3-4-14(21)12-18)11-8-16(23)13-25-17-9-6-15(22)7-10-17/h2-12,16,19-20,23-24H,1,13H2/b11-8+
InChIKeyYXXQVIFPZZMYEZ-DHZHZOJOSA-N
XLogP3.77
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.83
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-5-(3-chlorophenoxy)-1-(4-fluorophenoxy)octa-3,7-diene-2,6-diol?
The IUPAC name of (3E)-5-(3-chlorophenoxy)-1-(4-fluorophenoxy)octa-3,7-diene-2,6-diol (CID 173456327) is (3E)-5-(3-chlorophenoxy)-1-(4-fluorophenoxy)octa-3,7-diene-2,6-diol.
What is the SMILES notation for (3E)-5-(3-chlorophenoxy)-1-(4-fluorophenoxy)octa-3,7-diene-2,6-diol?
The canonical SMILES for (3E)-5-(3-chlorophenoxy)-1-(4-fluorophenoxy)octa-3,7-diene-2,6-diol is C=CC(O)C(/C=C/C(O)COc1ccc(F)cc1)Oc1cccc(Cl)c1.
What is the InChIKey of (3E)-5-(3-chlorophenoxy)-1-(4-fluorophenoxy)octa-3,7-diene-2,6-diol?
The InChIKey is YXXQVIFPZZMYEZ-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H20ClFO4/c1-2-19(24)20(26-18-5-3-4-14(21)12-18)11-8-16(23)13-25-17-9-6-15(22)7-10-17/h2-12,16,19-20,23-24H,1,13H2/b11-8+.
What are the key properties of (3E)-5-(3-chlorophenoxy)-1-(4-fluorophenoxy)octa-3,7-diene-2,6-diol?
(3E)-5-(3-chlorophenoxy)-1-(4-fluorophenoxy)octa-3,7-diene-2,6-diol has a molecular weight of 378.83 g/mol, XLogP of 3.77, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-(3-chlorophenoxy)-1-(4-fluorophenoxy)octa-3,7-diene-2,6-diol is sourced from PubChem (CID 173456327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).