2-[4-[5-(4-chlorophenyl)-2-methylphenyl]-3-methylcyclohexyl]-1,3-dioxane

C24H29ClO2 — CID 67360575

IUPAC2-[4-[5-(4-chlorophenyl)-2-methylphenyl]-3-methylcyclohexyl]-1,3-dioxane
SMILESCc1ccc(-c2ccc(Cl)cc2)cc1C1CCC(C2OCCCO2)CC1C
InChIInChI=1S/C24H29ClO2/c1-16-4-5-19(18-6-9-21(25)10-7-18)15-23(16)22-11-8-20(14-17(22)2)24-26-12-3-13-27-24/h4-7,9-10,15,17,20,22,24H,3,8,11-14H2,1-2H3
InChIKeyDBRQLMWUPJCTOA-UHFFFAOYSA-N
MW384.95 g/mol
LogP6.60
Rot. Bonds3

About 2-[4-[5-(4-chlorophenyl)-2-methylphenyl]-3-methylcyclohexyl]-1,3-dioxane

2-[4-[5-(4-chlorophenyl)-2-methylphenyl]-3-methylcyclohexyl]-1,3-dioxane (PubChem CID 67360575) has the molecular formula C24H29ClO2 and a molecular weight of 384.95 g/mol. Its IUPAC name is 2-[4-[5-(4-chlorophenyl)-2-methylphenyl]-3-methylcyclohexyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[5-(4-chlorophenyl)-2-methylphenyl]-3-methylcyclohexyl]-1,3-dioxane
PubChem CID67360575
Molecular FormulaC24H29ClO2
Molecular Weight384.95 g/mol
Exact Mass384.19
IUPAC Name2-[4-[5-(4-chlorophenyl)-2-methylphenyl]-3-methylcyclohexyl]-1,3-dioxane
SMILESCc1ccc(-c2ccc(Cl)cc2)cc1C1CCC(C2OCCCO2)CC1C
InChIInChI=1S/C24H29ClO2/c1-16-4-5-19(18-6-9-21(25)10-7-18)15-23(16)22-11-8-20(14-17(22)2)24-26-12-3-13-27-24/h4-7,9-10,15,17,20,22,24H,3,8,11-14H2,1-2H3
InChIKeyDBRQLMWUPJCTOA-UHFFFAOYSA-N
XLogP6.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.95
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(4-chlorophenyl)-2-methylphenyl]-3-methylcyclohexyl]-1,3-dioxane?
The IUPAC name of 2-[4-[5-(4-chlorophenyl)-2-methylphenyl]-3-methylcyclohexyl]-1,3-dioxane (CID 67360575) is 2-[4-[5-(4-chlorophenyl)-2-methylphenyl]-3-methylcyclohexyl]-1,3-dioxane.
What is the SMILES notation for 2-[4-[5-(4-chlorophenyl)-2-methylphenyl]-3-methylcyclohexyl]-1,3-dioxane?
The canonical SMILES for 2-[4-[5-(4-chlorophenyl)-2-methylphenyl]-3-methylcyclohexyl]-1,3-dioxane is Cc1ccc(-c2ccc(Cl)cc2)cc1C1CCC(C2OCCCO2)CC1C.
What is the InChIKey of 2-[4-[5-(4-chlorophenyl)-2-methylphenyl]-3-methylcyclohexyl]-1,3-dioxane?
The InChIKey is DBRQLMWUPJCTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClO2/c1-16-4-5-19(18-6-9-21(25)10-7-18)15-23(16)22-11-8-20(14-17(22)2)24-26-12-3-13-27-24/h4-7,9-10,15,17,20,22,24H,3,8,11-14H2,1-2H3.
What are the key properties of 2-[4-[5-(4-chlorophenyl)-2-methylphenyl]-3-methylcyclohexyl]-1,3-dioxane?
2-[4-[5-(4-chlorophenyl)-2-methylphenyl]-3-methylcyclohexyl]-1,3-dioxane has a molecular weight of 384.95 g/mol, XLogP of 6.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(4-chlorophenyl)-2-methylphenyl]-3-methylcyclohexyl]-1,3-dioxane is sourced from PubChem (CID 67360575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).