3-(4-chlorophenoxy)-5-(4-ethoxyphenoxy)-2-(4-fluorophenyl)-6-(4-methoxyphenoxy)-4-(4-methylphenoxy)phenol

C40H32ClFO7 — CID 91241285

IUPAC3-(4-chlorophenoxy)-5-(4-ethoxyphenoxy)-2-(4-fluorophenyl)-6-(4-methoxyphenoxy)-4-(4-methylphenoxy)phenol
SMILESCCOc1ccc(Oc2c(Oc3ccc(OC)cc3)c(O)c(-c3ccc(F)cc3)c(Oc3ccc(Cl)cc3)c2Oc2ccc(C)cc2)cc1
InChIInChI=1S/C40H32ClFO7/c1-4-45-30-19-23-34(24-20-30)49-40-38(47-33-21-17-29(44-3)18-22-33)36(43)35(26-7-11-28(42)12-8-26)37(46-32-15-9-27(41)10-16-32)39(40)48-31-13-5-25(2)6-14-31/h5-24,43H,4H2,1-3H3
InChIKeyOVGWIEXIVJMHGQ-UHFFFAOYSA-N
MW679.14 g/mol
LogP11.74
Rot. Bonds12

About 3-(4-chlorophenoxy)-5-(4-ethoxyphenoxy)-2-(4-fluorophenyl)-6-(4-methoxyphenoxy)-4-(4-methylphenoxy)phenol

3-(4-chlorophenoxy)-5-(4-ethoxyphenoxy)-2-(4-fluorophenyl)-6-(4-methoxyphenoxy)-4-(4-methylphenoxy)phenol (PubChem CID 91241285) has the molecular formula C40H32ClFO7 and a molecular weight of 679.14 g/mol. Its IUPAC name is 3-(4-chlorophenoxy)-5-(4-ethoxyphenoxy)-2-(4-fluorophenyl)-6-(4-methoxyphenoxy)-4-(4-methylphenoxy)phenol.

Molecular Properties

Compound Name3-(4-chlorophenoxy)-5-(4-ethoxyphenoxy)-2-(4-fluorophenyl)-6-(4-methoxyphenoxy)-4-(4-methylphenoxy)phenol
PubChem CID91241285
Molecular FormulaC40H32ClFO7
Molecular Weight679.14 g/mol
Exact Mass678.18
IUPAC Name3-(4-chlorophenoxy)-5-(4-ethoxyphenoxy)-2-(4-fluorophenyl)-6-(4-methoxyphenoxy)-4-(4-methylphenoxy)phenol
SMILESCCOc1ccc(Oc2c(Oc3ccc(OC)cc3)c(O)c(-c3ccc(F)cc3)c(Oc3ccc(Cl)cc3)c2Oc2ccc(C)cc2)cc1
InChIInChI=1S/C40H32ClFO7/c1-4-45-30-19-23-34(24-20-30)49-40-38(47-33-21-17-29(44-3)18-22-33)36(43)35(26-7-11-28(42)12-8-26)37(46-32-15-9-27(41)10-16-32)39(40)48-31-13-5-25(2)6-14-31/h5-24,43H,4H2,1-3H3
InChIKeyOVGWIEXIVJMHGQ-UHFFFAOYSA-N
XLogP11.74
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.14
LogP ≤ 511.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenoxy)-5-(4-ethoxyphenoxy)-2-(4-fluorophenyl)-6-(4-methoxyphenoxy)-4-(4-methylphenoxy)phenol?
The IUPAC name of 3-(4-chlorophenoxy)-5-(4-ethoxyphenoxy)-2-(4-fluorophenyl)-6-(4-methoxyphenoxy)-4-(4-methylphenoxy)phenol (CID 91241285) is 3-(4-chlorophenoxy)-5-(4-ethoxyphenoxy)-2-(4-fluorophenyl)-6-(4-methoxyphenoxy)-4-(4-methylphenoxy)phenol.
What is the SMILES notation for 3-(4-chlorophenoxy)-5-(4-ethoxyphenoxy)-2-(4-fluorophenyl)-6-(4-methoxyphenoxy)-4-(4-methylphenoxy)phenol?
The canonical SMILES for 3-(4-chlorophenoxy)-5-(4-ethoxyphenoxy)-2-(4-fluorophenyl)-6-(4-methoxyphenoxy)-4-(4-methylphenoxy)phenol is CCOc1ccc(Oc2c(Oc3ccc(OC)cc3)c(O)c(-c3ccc(F)cc3)c(Oc3ccc(Cl)cc3)c2Oc2ccc(C)cc2)cc1.
What is the InChIKey of 3-(4-chlorophenoxy)-5-(4-ethoxyphenoxy)-2-(4-fluorophenyl)-6-(4-methoxyphenoxy)-4-(4-methylphenoxy)phenol?
The InChIKey is OVGWIEXIVJMHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32ClFO7/c1-4-45-30-19-23-34(24-20-30)49-40-38(47-33-21-17-29(44-3)18-22-33)36(43)35(26-7-11-28(42)12-8-26)37(46-32-15-9-27(41)10-16-32)39(40)48-31-13-5-25(2)6-14-31/h5-24,43H,4H2,1-3H3.
What are the key properties of 3-(4-chlorophenoxy)-5-(4-ethoxyphenoxy)-2-(4-fluorophenyl)-6-(4-methoxyphenoxy)-4-(4-methylphenoxy)phenol?
3-(4-chlorophenoxy)-5-(4-ethoxyphenoxy)-2-(4-fluorophenyl)-6-(4-methoxyphenoxy)-4-(4-methylphenoxy)phenol has a molecular weight of 679.14 g/mol, XLogP of 11.74, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenoxy)-5-(4-ethoxyphenoxy)-2-(4-fluorophenyl)-6-(4-methoxyphenoxy)-4-(4-methylphenoxy)phenol is sourced from PubChem (CID 91241285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).