2-(4-butoxy-2,3-difluorophenyl)-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]-1,3-dioxane

C29H42F2O3 — CID 20621788

IUPAC2-(4-butoxy-2,3-difluorophenyl)-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]-1,3-dioxane
SMILESC/C=C/C1CCC(C2CCC(C3COC(c4ccc(OCCCC)c(F)c4F)OC3)CC2)CC1
InChIInChI=1S/C29H42F2O3/c1-3-5-17-32-26-16-15-25(27(30)28(26)31)29-33-18-24(19-34-29)23-13-11-22(12-14-23)21-9-7-20(6-4-2)8-10-21/h4,6,15-16,20-24,29H,3,5,7-14,17-19H2,1-2H3/b6-4+
InChIKeyVUACFXINJCPBCJ-GQCTYLIASA-N
MW476.65 g/mol
LogP7.99
Rot. Bonds8

About 2-(4-butoxy-2,3-difluorophenyl)-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]-1,3-dioxane

2-(4-butoxy-2,3-difluorophenyl)-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]-1,3-dioxane (PubChem CID 20621788) has the molecular formula C29H42F2O3 and a molecular weight of 476.65 g/mol. Its IUPAC name is 2-(4-butoxy-2,3-difluorophenyl)-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]-1,3-dioxane.

Molecular Properties

Compound Name2-(4-butoxy-2,3-difluorophenyl)-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]-1,3-dioxane
PubChem CID20621788
Molecular FormulaC29H42F2O3
Molecular Weight476.65 g/mol
Exact Mass476.31
IUPAC Name2-(4-butoxy-2,3-difluorophenyl)-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]-1,3-dioxane
SMILESC/C=C/C1CCC(C2CCC(C3COC(c4ccc(OCCCC)c(F)c4F)OC3)CC2)CC1
InChIInChI=1S/C29H42F2O3/c1-3-5-17-32-26-16-15-25(27(30)28(26)31)29-33-18-24(19-34-29)23-13-11-22(12-14-23)21-9-7-20(6-4-2)8-10-21/h4,6,15-16,20-24,29H,3,5,7-14,17-19H2,1-2H3/b6-4+
InChIKeyVUACFXINJCPBCJ-GQCTYLIASA-N
XLogP7.99
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.65
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxy-2,3-difluorophenyl)-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]-1,3-dioxane?
The IUPAC name of 2-(4-butoxy-2,3-difluorophenyl)-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]-1,3-dioxane (CID 20621788) is 2-(4-butoxy-2,3-difluorophenyl)-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]-1,3-dioxane.
What is the SMILES notation for 2-(4-butoxy-2,3-difluorophenyl)-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]-1,3-dioxane?
The canonical SMILES for 2-(4-butoxy-2,3-difluorophenyl)-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]-1,3-dioxane is C/C=C/C1CCC(C2CCC(C3COC(c4ccc(OCCCC)c(F)c4F)OC3)CC2)CC1.
What is the InChIKey of 2-(4-butoxy-2,3-difluorophenyl)-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]-1,3-dioxane?
The InChIKey is VUACFXINJCPBCJ-GQCTYLIASA-N. The full InChI is InChI=1S/C29H42F2O3/c1-3-5-17-32-26-16-15-25(27(30)28(26)31)29-33-18-24(19-34-29)23-13-11-22(12-14-23)21-9-7-20(6-4-2)8-10-21/h4,6,15-16,20-24,29H,3,5,7-14,17-19H2,1-2H3/b6-4+.
What are the key properties of 2-(4-butoxy-2,3-difluorophenyl)-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]-1,3-dioxane?
2-(4-butoxy-2,3-difluorophenyl)-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]-1,3-dioxane has a molecular weight of 476.65 g/mol, XLogP of 7.99, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxy-2,3-difluorophenyl)-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]-1,3-dioxane is sourced from PubChem (CID 20621788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).