2-(4-ethoxy-3,5-difluorophenyl)-1,1,1-trifluoro-3-[(3-phenoxyphenyl)methoxy]propan-2-ol

C24H21F5O4 — CID 14182038

IUPAC2-(4-ethoxy-3,5-difluorophenyl)-1,1,1-trifluoro-3-[(3-phenoxyphenyl)methoxy]propan-2-ol
SMILESCCOc1c(F)cc(C(O)(COCc2cccc(Oc3ccccc3)c2)C(F)(F)F)cc1F
InChIInChI=1S/C24H21F5O4/c1-2-32-22-20(25)12-17(13-21(22)26)23(30,24(27,28)29)15-31-14-16-7-6-10-19(11-16)33-18-8-4-3-5-9-18/h3-13,30H,2,14-15H2,1H3
InChIKeyKAVNLVNYQWYUGL-UHFFFAOYSA-N
MW468.42 g/mol
LogP6.12
Rot. Bonds9

About 2-(4-ethoxy-3,5-difluorophenyl)-1,1,1-trifluoro-3-[(3-phenoxyphenyl)methoxy]propan-2-ol

2-(4-ethoxy-3,5-difluorophenyl)-1,1,1-trifluoro-3-[(3-phenoxyphenyl)methoxy]propan-2-ol (PubChem CID 14182038) has the molecular formula C24H21F5O4 and a molecular weight of 468.42 g/mol. Its IUPAC name is 2-(4-ethoxy-3,5-difluorophenyl)-1,1,1-trifluoro-3-[(3-phenoxyphenyl)methoxy]propan-2-ol.

Molecular Properties

Compound Name2-(4-ethoxy-3,5-difluorophenyl)-1,1,1-trifluoro-3-[(3-phenoxyphenyl)methoxy]propan-2-ol
PubChem CID14182038
Molecular FormulaC24H21F5O4
Molecular Weight468.42 g/mol
Exact Mass468.14
IUPAC Name2-(4-ethoxy-3,5-difluorophenyl)-1,1,1-trifluoro-3-[(3-phenoxyphenyl)methoxy]propan-2-ol
SMILESCCOc1c(F)cc(C(O)(COCc2cccc(Oc3ccccc3)c2)C(F)(F)F)cc1F
InChIInChI=1S/C24H21F5O4/c1-2-32-22-20(25)12-17(13-21(22)26)23(30,24(27,28)29)15-31-14-16-7-6-10-19(11-16)33-18-8-4-3-5-9-18/h3-13,30H,2,14-15H2,1H3
InChIKeyKAVNLVNYQWYUGL-UHFFFAOYSA-N
XLogP6.12
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.42
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-ethoxy-3,5-difluorophenyl)-1,1,1-trifluoro-3-[(3-phenoxyphenyl)methoxy]propan-2-ol with MolForge

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Related Compounds

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Benzene, 1-((2-(4-(difluoromethoxy)phenyl)-2-methylpropoxy)methyl)-3-phenoxy-
CID 3067125
Adlerol
CID 193461
1,1-Di-(4-methoxyphenyl)-1-[4-(1H,1H,2H,2H-perfluorodecyl)phenyl]methanol
CID 16218252
3,4-Bis(benzyloxy)benzyl alcohol
CID 74338
Secoisolariciresinol-sesquilignan
CID 59728532
5-(4-ethoxyphenyl)-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-ol
CID 90644079

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-3,5-difluorophenyl)-1,1,1-trifluoro-3-[(3-phenoxyphenyl)methoxy]propan-2-ol?
The IUPAC name of 2-(4-ethoxy-3,5-difluorophenyl)-1,1,1-trifluoro-3-[(3-phenoxyphenyl)methoxy]propan-2-ol (CID 14182038) is 2-(4-ethoxy-3,5-difluorophenyl)-1,1,1-trifluoro-3-[(3-phenoxyphenyl)methoxy]propan-2-ol.
What is the SMILES notation for 2-(4-ethoxy-3,5-difluorophenyl)-1,1,1-trifluoro-3-[(3-phenoxyphenyl)methoxy]propan-2-ol?
The canonical SMILES for 2-(4-ethoxy-3,5-difluorophenyl)-1,1,1-trifluoro-3-[(3-phenoxyphenyl)methoxy]propan-2-ol is CCOc1c(F)cc(C(O)(COCc2cccc(Oc3ccccc3)c2)C(F)(F)F)cc1F.
What is the InChIKey of 2-(4-ethoxy-3,5-difluorophenyl)-1,1,1-trifluoro-3-[(3-phenoxyphenyl)methoxy]propan-2-ol?
The InChIKey is KAVNLVNYQWYUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F5O4/c1-2-32-22-20(25)12-17(13-21(22)26)23(30,24(27,28)29)15-31-14-16-7-6-10-19(11-16)33-18-8-4-3-5-9-18/h3-13,30H,2,14-15H2,1H3.
What are the key properties of 2-(4-ethoxy-3,5-difluorophenyl)-1,1,1-trifluoro-3-[(3-phenoxyphenyl)methoxy]propan-2-ol?
2-(4-ethoxy-3,5-difluorophenyl)-1,1,1-trifluoro-3-[(3-phenoxyphenyl)methoxy]propan-2-ol has a molecular weight of 468.42 g/mol, XLogP of 6.12, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-3,5-difluorophenyl)-1,1,1-trifluoro-3-[(3-phenoxyphenyl)methoxy]propan-2-ol is sourced from PubChem (CID 14182038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).