1-[5-[2,3-difluoro-4-[2-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]phenyl]ethyl]phenyl]-2-pyridinyl]ethanol

C29H24F3NO2 — CID 88964163

IUPAC1-[5-[2,3-difluoro-4-[2-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]phenyl]ethyl]phenyl]-2-pyridinyl]ethanol
SMILESCC(O)c1ccc(-c2ccc(CCc3ccc(-c4ccc(C5CO5)c(F)c4)cc3)c(F)c2F)cn1
InChIInChI=1S/C29H24F3NO2/c1-17(34)26-13-10-22(15-33-26)23-11-8-20(28(31)29(23)32)7-4-18-2-5-19(6-3-18)21-9-12-24(25(30)14-21)27-16-35-27/h2-3,5-6,8-15,17,27,34H,4,7,16H2,1H3
InChIKeyOZDWAZXFDFSZQY-UHFFFAOYSA-N
MW475.51 g/mol
LogP6.74
Rot. Bonds7

About 1-[5-[2,3-difluoro-4-[2-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]phenyl]ethyl]phenyl]-2-pyridinyl]ethanol

1-[5-[2,3-difluoro-4-[2-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]phenyl]ethyl]phenyl]-2-pyridinyl]ethanol (PubChem CID 88964163) has the molecular formula C29H24F3NO2 and a molecular weight of 475.51 g/mol. Its IUPAC name is 1-[5-[2,3-difluoro-4-[2-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]phenyl]ethyl]phenyl]-2-pyridinyl]ethanol.

Molecular Properties

Compound Name1-[5-[2,3-difluoro-4-[2-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]phenyl]ethyl]phenyl]-2-pyridinyl]ethanol
PubChem CID88964163
Molecular FormulaC29H24F3NO2
Molecular Weight475.51 g/mol
Exact Mass475.18
IUPAC Name1-[5-[2,3-difluoro-4-[2-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]phenyl]ethyl]phenyl]-2-pyridinyl]ethanol
SMILESCC(O)c1ccc(-c2ccc(CCc3ccc(-c4ccc(C5CO5)c(F)c4)cc3)c(F)c2F)cn1
InChIInChI=1S/C29H24F3NO2/c1-17(34)26-13-10-22(15-33-26)23-11-8-20(28(31)29(23)32)7-4-18-2-5-19(6-3-18)21-9-12-24(25(30)14-21)27-16-35-27/h2-3,5-6,8-15,17,27,34H,4,7,16H2,1H3
InChIKeyOZDWAZXFDFSZQY-UHFFFAOYSA-N
XLogP6.74
TPSA45.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.51
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2,3-difluoro-4-[2-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]phenyl]ethyl]phenyl]-2-pyridinyl]ethanol?
The IUPAC name of 1-[5-[2,3-difluoro-4-[2-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]phenyl]ethyl]phenyl]-2-pyridinyl]ethanol (CID 88964163) is 1-[5-[2,3-difluoro-4-[2-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]phenyl]ethyl]phenyl]-2-pyridinyl]ethanol.
What is the SMILES notation for 1-[5-[2,3-difluoro-4-[2-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]phenyl]ethyl]phenyl]-2-pyridinyl]ethanol?
The canonical SMILES for 1-[5-[2,3-difluoro-4-[2-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]phenyl]ethyl]phenyl]-2-pyridinyl]ethanol is CC(O)c1ccc(-c2ccc(CCc3ccc(-c4ccc(C5CO5)c(F)c4)cc3)c(F)c2F)cn1.
What is the InChIKey of 1-[5-[2,3-difluoro-4-[2-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]phenyl]ethyl]phenyl]-2-pyridinyl]ethanol?
The InChIKey is OZDWAZXFDFSZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3NO2/c1-17(34)26-13-10-22(15-33-26)23-11-8-20(28(31)29(23)32)7-4-18-2-5-19(6-3-18)21-9-12-24(25(30)14-21)27-16-35-27/h2-3,5-6,8-15,17,27,34H,4,7,16H2,1H3.
What are the key properties of 1-[5-[2,3-difluoro-4-[2-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]phenyl]ethyl]phenyl]-2-pyridinyl]ethanol?
1-[5-[2,3-difluoro-4-[2-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]phenyl]ethyl]phenyl]-2-pyridinyl]ethanol has a molecular weight of 475.51 g/mol, XLogP of 6.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2,3-difluoro-4-[2-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]phenyl]ethyl]phenyl]-2-pyridinyl]ethanol is sourced from PubChem (CID 88964163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).