2-[2,3-difluoro-4-[2-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]phenyl]ethyl]phenyl]-5-[(E)-prop-1-enyl]pyridine

C30H24F3NO — CID 89124709

IUPAC2-[2,3-difluoro-4-[2-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]phenyl]ethyl]phenyl]-5-[(E)-prop-1-enyl]pyridine
SMILESC/C=C/c1ccc(-c2ccc(CCc3ccc(-c4ccc(C5CO5)c(F)c4)cc3)c(F)c2F)nc1
InChIInChI=1S/C30H24F3NO/c1-2-3-20-7-15-27(34-17-20)25-14-11-22(29(32)30(25)33)10-6-19-4-8-21(9-5-19)23-12-13-24(26(31)16-23)28-18-35-28/h2-5,7-9,11-17,28H,6,10,18H2,1H3/b3-2+
InChIKeyFCJAUJRVAGWANM-NSCUHMNNSA-N
MW471.52 g/mol
LogP7.72
Rot. Bonds7

About 2-[2,3-difluoro-4-[2-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]phenyl]ethyl]phenyl]-5-[(E)-prop-1-enyl]pyridine

2-[2,3-difluoro-4-[2-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]phenyl]ethyl]phenyl]-5-[(E)-prop-1-enyl]pyridine (PubChem CID 89124709) has the molecular formula C30H24F3NO and a molecular weight of 471.52 g/mol. Its IUPAC name is 2-[2,3-difluoro-4-[2-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]phenyl]ethyl]phenyl]-5-[(E)-prop-1-enyl]pyridine.

Molecular Properties

Compound Name2-[2,3-difluoro-4-[2-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]phenyl]ethyl]phenyl]-5-[(E)-prop-1-enyl]pyridine
PubChem CID89124709
Molecular FormulaC30H24F3NO
Molecular Weight471.52 g/mol
Exact Mass471.18
IUPAC Name2-[2,3-difluoro-4-[2-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]phenyl]ethyl]phenyl]-5-[(E)-prop-1-enyl]pyridine
SMILESC/C=C/c1ccc(-c2ccc(CCc3ccc(-c4ccc(C5CO5)c(F)c4)cc3)c(F)c2F)nc1
InChIInChI=1S/C30H24F3NO/c1-2-3-20-7-15-27(34-17-20)25-14-11-22(29(32)30(25)33)10-6-19-4-8-21(9-5-19)23-12-13-24(26(31)16-23)28-18-35-28/h2-5,7-9,11-17,28H,6,10,18H2,1H3/b3-2+
InChIKeyFCJAUJRVAGWANM-NSCUHMNNSA-N
XLogP7.72
TPSA25.42 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.52
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-[2,3-difluoro-4-[2-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]phenyl]ethyl]phenyl]-5-[(E)-prop-1-enyl]pyridine?
The IUPAC name of 2-[2,3-difluoro-4-[2-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]phenyl]ethyl]phenyl]-5-[(E)-prop-1-enyl]pyridine (CID 89124709) is 2-[2,3-difluoro-4-[2-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]phenyl]ethyl]phenyl]-5-[(E)-prop-1-enyl]pyridine.
What is the SMILES notation for 2-[2,3-difluoro-4-[2-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]phenyl]ethyl]phenyl]-5-[(E)-prop-1-enyl]pyridine?
The canonical SMILES for 2-[2,3-difluoro-4-[2-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]phenyl]ethyl]phenyl]-5-[(E)-prop-1-enyl]pyridine is C/C=C/c1ccc(-c2ccc(CCc3ccc(-c4ccc(C5CO5)c(F)c4)cc3)c(F)c2F)nc1.
What is the InChIKey of 2-[2,3-difluoro-4-[2-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]phenyl]ethyl]phenyl]-5-[(E)-prop-1-enyl]pyridine?
The InChIKey is FCJAUJRVAGWANM-NSCUHMNNSA-N. The full InChI is InChI=1S/C30H24F3NO/c1-2-3-20-7-15-27(34-17-20)25-14-11-22(29(32)30(25)33)10-6-19-4-8-21(9-5-19)23-12-13-24(26(31)16-23)28-18-35-28/h2-5,7-9,11-17,28H,6,10,18H2,1H3/b3-2+.
What are the key properties of 2-[2,3-difluoro-4-[2-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]phenyl]ethyl]phenyl]-5-[(E)-prop-1-enyl]pyridine?
2-[2,3-difluoro-4-[2-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]phenyl]ethyl]phenyl]-5-[(E)-prop-1-enyl]pyridine has a molecular weight of 471.52 g/mol, XLogP of 7.72, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-difluoro-4-[2-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]phenyl]ethyl]phenyl]-5-[(E)-prop-1-enyl]pyridine is sourced from PubChem (CID 89124709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).