3-[1-[4-(4-chlorophenyl)phenyl]ethenyl]-9-phenyl-1,2,5-trioxaspiro[5.5]undecane

C28H27ClO3 — CID 10310442

IUPAC3-[1-[4-(4-chlorophenyl)phenyl]ethenyl]-9-phenyl-1,2,5-trioxaspiro[5.5]undecane
SMILESC=C(c1ccc(-c2ccc(Cl)cc2)cc1)C1COC2(CCC(c3ccccc3)CC2)OO1
InChIInChI=1S/C28H27ClO3/c1-20(21-7-9-23(10-8-21)24-11-13-26(29)14-12-24)27-19-30-28(32-31-27)17-15-25(16-18-28)22-5-3-2-4-6-22/h2-14,25,27H,1,15-19H2
InChIKeyLREIHIXQRJMQAQ-UHFFFAOYSA-N
MW446.97 g/mol
LogP7.42
Rot. Bonds4

About 3-[1-[4-(4-chlorophenyl)phenyl]ethenyl]-9-phenyl-1,2,5-trioxaspiro[5.5]undecane

3-[1-[4-(4-chlorophenyl)phenyl]ethenyl]-9-phenyl-1,2,5-trioxaspiro[5.5]undecane (PubChem CID 10310442) has the molecular formula C28H27ClO3 and a molecular weight of 446.97 g/mol. Its IUPAC name is 3-[1-[4-(4-chlorophenyl)phenyl]ethenyl]-9-phenyl-1,2,5-trioxaspiro[5.5]undecane.

Molecular Properties

Compound Name3-[1-[4-(4-chlorophenyl)phenyl]ethenyl]-9-phenyl-1,2,5-trioxaspiro[5.5]undecane
PubChem CID10310442
Molecular FormulaC28H27ClO3
Molecular Weight446.97 g/mol
Exact Mass446.16
IUPAC Name3-[1-[4-(4-chlorophenyl)phenyl]ethenyl]-9-phenyl-1,2,5-trioxaspiro[5.5]undecane
SMILESC=C(c1ccc(-c2ccc(Cl)cc2)cc1)C1COC2(CCC(c3ccccc3)CC2)OO1
InChIInChI=1S/C28H27ClO3/c1-20(21-7-9-23(10-8-21)24-11-13-26(29)14-12-24)27-19-30-28(32-31-27)17-15-25(16-18-28)22-5-3-2-4-6-22/h2-14,25,27H,1,15-19H2
InChIKeyLREIHIXQRJMQAQ-UHFFFAOYSA-N
XLogP7.42
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.97
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(4-chlorophenyl)phenyl]ethenyl]-9-phenyl-1,2,5-trioxaspiro[5.5]undecane?
The IUPAC name of 3-[1-[4-(4-chlorophenyl)phenyl]ethenyl]-9-phenyl-1,2,5-trioxaspiro[5.5]undecane (CID 10310442) is 3-[1-[4-(4-chlorophenyl)phenyl]ethenyl]-9-phenyl-1,2,5-trioxaspiro[5.5]undecane.
What is the SMILES notation for 3-[1-[4-(4-chlorophenyl)phenyl]ethenyl]-9-phenyl-1,2,5-trioxaspiro[5.5]undecane?
The canonical SMILES for 3-[1-[4-(4-chlorophenyl)phenyl]ethenyl]-9-phenyl-1,2,5-trioxaspiro[5.5]undecane is C=C(c1ccc(-c2ccc(Cl)cc2)cc1)C1COC2(CCC(c3ccccc3)CC2)OO1.
What is the InChIKey of 3-[1-[4-(4-chlorophenyl)phenyl]ethenyl]-9-phenyl-1,2,5-trioxaspiro[5.5]undecane?
The InChIKey is LREIHIXQRJMQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClO3/c1-20(21-7-9-23(10-8-21)24-11-13-26(29)14-12-24)27-19-30-28(32-31-27)17-15-25(16-18-28)22-5-3-2-4-6-22/h2-14,25,27H,1,15-19H2.
What are the key properties of 3-[1-[4-(4-chlorophenyl)phenyl]ethenyl]-9-phenyl-1,2,5-trioxaspiro[5.5]undecane?
3-[1-[4-(4-chlorophenyl)phenyl]ethenyl]-9-phenyl-1,2,5-trioxaspiro[5.5]undecane has a molecular weight of 446.97 g/mol, XLogP of 7.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(4-chlorophenyl)phenyl]ethenyl]-9-phenyl-1,2,5-trioxaspiro[5.5]undecane is sourced from PubChem (CID 10310442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).