(5E)-1-(3-chlorophenoxy)-8-(4-fluorophenoxy)octa-3,5-diene-2,7-diol

C20H20ClFO4 — CID 173456326

IUPAC(5E)-1-(3-chlorophenoxy)-8-(4-fluorophenoxy)octa-3,5-diene-2,7-diol
SMILESOC(C=C/C=C/C(O)COc1ccc(F)cc1)COc1cccc(Cl)c1
InChIInChI=1S/C20H20ClFO4/c21-15-4-3-7-20(12-15)26-14-18(24)6-2-1-5-17(23)13-25-19-10-8-16(22)9-11-19/h1-12,17-18,23-24H,13-14H2/b5-1+,6-2?
InChIKeyDPKUWPDCROFXQZ-XBFGBUBWSA-N
MW378.83 g/mol
LogP3.77
Rot. Bonds9

About (5E)-1-(3-chlorophenoxy)-8-(4-fluorophenoxy)octa-3,5-diene-2,7-diol

(5E)-1-(3-chlorophenoxy)-8-(4-fluorophenoxy)octa-3,5-diene-2,7-diol (PubChem CID 173456326) has the molecular formula C20H20ClFO4 and a molecular weight of 378.83 g/mol. Its IUPAC name is (5E)-1-(3-chlorophenoxy)-8-(4-fluorophenoxy)octa-3,5-diene-2,7-diol.

Molecular Properties

Compound Name(5E)-1-(3-chlorophenoxy)-8-(4-fluorophenoxy)octa-3,5-diene-2,7-diol
PubChem CID173456326
Molecular FormulaC20H20ClFO4
Molecular Weight378.83 g/mol
Exact Mass378.10
IUPAC Name(5E)-1-(3-chlorophenoxy)-8-(4-fluorophenoxy)octa-3,5-diene-2,7-diol
SMILESOC(C=C/C=C/C(O)COc1ccc(F)cc1)COc1cccc(Cl)c1
InChIInChI=1S/C20H20ClFO4/c21-15-4-3-7-20(12-15)26-14-18(24)6-2-1-5-17(23)13-25-19-10-8-16(22)9-11-19/h1-12,17-18,23-24H,13-14H2/b5-1+,6-2?
InChIKeyDPKUWPDCROFXQZ-XBFGBUBWSA-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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-1-(3-chlorophenoxy)-8-(4-fluorophenoxy)octa-3,5-diene-2,7-diol?
The IUPAC name of (5E)-1-(3-chlorophenoxy)-8-(4-fluorophenoxy)octa-3,5-diene-2,7-diol (CID 173456326) is (5E)-1-(3-chlorophenoxy)-8-(4-fluorophenoxy)octa-3,5-diene-2,7-diol.
What is the SMILES notation for (5E)-1-(3-chlorophenoxy)-8-(4-fluorophenoxy)octa-3,5-diene-2,7-diol?
The canonical SMILES for (5E)-1-(3-chlorophenoxy)-8-(4-fluorophenoxy)octa-3,5-diene-2,7-diol is OC(C=C/C=C/C(O)COc1ccc(F)cc1)COc1cccc(Cl)c1.
What is the InChIKey of (5E)-1-(3-chlorophenoxy)-8-(4-fluorophenoxy)octa-3,5-diene-2,7-diol?
The InChIKey is DPKUWPDCROFXQZ-XBFGBUBWSA-N. The full InChI is InChI=1S/C20H20ClFO4/c21-15-4-3-7-20(12-15)26-14-18(24)6-2-1-5-17(23)13-25-19-10-8-16(22)9-11-19/h1-12,17-18,23-24H,13-14H2/b5-1+,6-2?.
What are the key properties of (5E)-1-(3-chlorophenoxy)-8-(4-fluorophenoxy)octa-3,5-diene-2,7-diol?
(5E)-1-(3-chlorophenoxy)-8-(4-fluorophenoxy)octa-3,5-diene-2,7-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 (5E)-1-(3-chlorophenoxy)-8-(4-fluorophenoxy)octa-3,5-diene-2,7-diol is sourced from PubChem (CID 173456326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).