3,6-bis(4-chlorophenyl)-3,6-bis(4-methoxyphenyl)dioxane

C30H26Cl2O4 — CID 13275891

IUPAC3,6-bis(4-chlorophenyl)-3,6-bis(4-methoxyphenyl)dioxane
SMILESCOc1ccc(C2(c3ccc(Cl)cc3)CCC(c3ccc(Cl)cc3)(c3ccc(OC)cc3)OO2)cc1
InChIInChI=1S/C30H26Cl2O4/c1-33-27-15-7-23(8-16-27)29(21-3-11-25(31)12-4-21)19-20-30(36-35-29,22-5-13-26(32)14-6-22)24-9-17-28(34-2)18-10-24/h3-18H,19-20H2,1-2H3
InChIKeyYENDAPDMBNVRKH-UHFFFAOYSA-N
MW521.44 g/mol
LogP7.94
Rot. Bonds6

About 3,6-bis(4-chlorophenyl)-3,6-bis(4-methoxyphenyl)dioxane

3,6-bis(4-chlorophenyl)-3,6-bis(4-methoxyphenyl)dioxane (PubChem CID 13275891) has the molecular formula C30H26Cl2O4 and a molecular weight of 521.44 g/mol. Its IUPAC name is 3,6-bis(4-chlorophenyl)-3,6-bis(4-methoxyphenyl)dioxane.

Molecular Properties

Compound Name3,6-bis(4-chlorophenyl)-3,6-bis(4-methoxyphenyl)dioxane
PubChem CID13275891
Molecular FormulaC30H26Cl2O4
Molecular Weight521.44 g/mol
Exact Mass520.12
IUPAC Name3,6-bis(4-chlorophenyl)-3,6-bis(4-methoxyphenyl)dioxane
SMILESCOc1ccc(C2(c3ccc(Cl)cc3)CCC(c3ccc(Cl)cc3)(c3ccc(OC)cc3)OO2)cc1
InChIInChI=1S/C30H26Cl2O4/c1-33-27-15-7-23(8-16-27)29(21-3-11-25(31)12-4-21)19-20-30(36-35-29,22-5-13-26(32)14-6-22)24-9-17-28(34-2)18-10-24/h3-18H,19-20H2,1-2H3
InChIKeyYENDAPDMBNVRKH-UHFFFAOYSA-N
XLogP7.94
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.44
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis(4-chlorophenyl)-3,6-bis(4-methoxyphenyl)dioxane?
The IUPAC name of 3,6-bis(4-chlorophenyl)-3,6-bis(4-methoxyphenyl)dioxane (CID 13275891) is 3,6-bis(4-chlorophenyl)-3,6-bis(4-methoxyphenyl)dioxane.
What is the SMILES notation for 3,6-bis(4-chlorophenyl)-3,6-bis(4-methoxyphenyl)dioxane?
The canonical SMILES for 3,6-bis(4-chlorophenyl)-3,6-bis(4-methoxyphenyl)dioxane is COc1ccc(C2(c3ccc(Cl)cc3)CCC(c3ccc(Cl)cc3)(c3ccc(OC)cc3)OO2)cc1.
What is the InChIKey of 3,6-bis(4-chlorophenyl)-3,6-bis(4-methoxyphenyl)dioxane?
The InChIKey is YENDAPDMBNVRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl2O4/c1-33-27-15-7-23(8-16-27)29(21-3-11-25(31)12-4-21)19-20-30(36-35-29,22-5-13-26(32)14-6-22)24-9-17-28(34-2)18-10-24/h3-18H,19-20H2,1-2H3.
What are the key properties of 3,6-bis(4-chlorophenyl)-3,6-bis(4-methoxyphenyl)dioxane?
3,6-bis(4-chlorophenyl)-3,6-bis(4-methoxyphenyl)dioxane has a molecular weight of 521.44 g/mol, XLogP of 7.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(4-chlorophenyl)-3,6-bis(4-methoxyphenyl)dioxane is sourced from PubChem (CID 13275891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).