1-(1,1-difluoroethoxy)-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene

C25H26F2O3 — CID 3067184

IUPAC1-(1,1-difluoroethoxy)-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
SMILESCC(F)(F)Oc1ccc(C(C)(C)COCc2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C25H26F2O3/c1-24(2,20-12-14-22(15-13-20)30-25(3,26)27)18-28-17-19-8-7-11-23(16-19)29-21-9-5-4-6-10-21/h4-16H,17-18H2,1-3H3
InChIKeyUJSUIABRMRFWQA-UHFFFAOYSA-N
MW412.48 g/mol
LogP6.96
Rot. Bonds9

About 1-(1,1-difluoroethoxy)-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene

1-(1,1-difluoroethoxy)-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene (PubChem CID 3067184) has the molecular formula C25H26F2O3 and a molecular weight of 412.48 g/mol. Its IUPAC name is 1-(1,1-difluoroethoxy)-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene.

Molecular Properties

Compound Name1-(1,1-difluoroethoxy)-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
PubChem CID3067184
Molecular FormulaC25H26F2O3
Molecular Weight412.48 g/mol
Exact Mass412.19
IUPAC Name1-(1,1-difluoroethoxy)-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
SMILESCC(F)(F)Oc1ccc(C(C)(C)COCc2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C25H26F2O3/c1-24(2,20-12-14-22(15-13-20)30-25(3,26)27)18-28-17-19-8-7-11-23(16-19)29-21-9-5-4-6-10-21/h4-16H,17-18H2,1-3H3
InChIKeyUJSUIABRMRFWQA-UHFFFAOYSA-N
XLogP6.96
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.48
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-difluoroethoxy)-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene?
The IUPAC name of 1-(1,1-difluoroethoxy)-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene (CID 3067184) is 1-(1,1-difluoroethoxy)-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene.
What is the SMILES notation for 1-(1,1-difluoroethoxy)-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene?
The canonical SMILES for 1-(1,1-difluoroethoxy)-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene is CC(F)(F)Oc1ccc(C(C)(C)COCc2cccc(Oc3ccccc3)c2)cc1.
What is the InChIKey of 1-(1,1-difluoroethoxy)-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene?
The InChIKey is UJSUIABRMRFWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2O3/c1-24(2,20-12-14-22(15-13-20)30-25(3,26)27)18-28-17-19-8-7-11-23(16-19)29-21-9-5-4-6-10-21/h4-16H,17-18H2,1-3H3.
What are the key properties of 1-(1,1-difluoroethoxy)-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene?
1-(1,1-difluoroethoxy)-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene has a molecular weight of 412.48 g/mol, XLogP of 6.96, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-difluoroethoxy)-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene is sourced from PubChem (CID 3067184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).