2-[4-[2-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]ethyl]-2,3-difluorophenyl]-5-propylpyridine

C30H25F4NO — CID 88953435

IUPAC2-[4-[2-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]ethyl]-2,3-difluorophenyl]-5-propylpyridine
SMILESCCCc1ccc(-c2ccc(CCc3ccc(-c4ccc(C5CO5)c(F)c4F)cc3)c(F)c2F)nc1
InChIInChI=1S/C30H25F4NO/c1-2-3-19-7-15-25(35-16-19)23-12-11-21(27(31)29(23)33)10-6-18-4-8-20(9-5-18)22-13-14-24(26-17-36-26)30(34)28(22)32/h4-5,7-9,11-16,26H,2-3,6,10,17H2,1H3
InChIKeyXHLXPZGJBXHXTL-UHFFFAOYSA-N
MW491.53 g/mol
LogP7.78
Rot. Bonds8

About 2-[4-[2-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]ethyl]-2,3-difluorophenyl]-5-propylpyridine

2-[4-[2-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]ethyl]-2,3-difluorophenyl]-5-propylpyridine (PubChem CID 88953435) has the molecular formula C30H25F4NO and a molecular weight of 491.53 g/mol. Its IUPAC name is 2-[4-[2-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]ethyl]-2,3-difluorophenyl]-5-propylpyridine.

Molecular Properties

Compound Name2-[4-[2-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]ethyl]-2,3-difluorophenyl]-5-propylpyridine
PubChem CID88953435
Molecular FormulaC30H25F4NO
Molecular Weight491.53 g/mol
Exact Mass491.19
IUPAC Name2-[4-[2-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]ethyl]-2,3-difluorophenyl]-5-propylpyridine
SMILESCCCc1ccc(-c2ccc(CCc3ccc(-c4ccc(C5CO5)c(F)c4F)cc3)c(F)c2F)nc1
InChIInChI=1S/C30H25F4NO/c1-2-3-19-7-15-25(35-16-19)23-12-11-21(27(31)29(23)33)10-6-18-4-8-20(9-5-18)22-13-14-24(26-17-36-26)30(34)28(22)32/h4-5,7-9,11-16,26H,2-3,6,10,17H2,1H3
InChIKeyXHLXPZGJBXHXTL-UHFFFAOYSA-N
XLogP7.78
TPSA25.42 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.53
LogP ≤ 57.78
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-[4-[2-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]ethyl]-2,3-difluorophenyl]-5-propylpyridine?
The IUPAC name of 2-[4-[2-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]ethyl]-2,3-difluorophenyl]-5-propylpyridine (CID 88953435) is 2-[4-[2-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]ethyl]-2,3-difluorophenyl]-5-propylpyridine.
What is the SMILES notation for 2-[4-[2-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]ethyl]-2,3-difluorophenyl]-5-propylpyridine?
The canonical SMILES for 2-[4-[2-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]ethyl]-2,3-difluorophenyl]-5-propylpyridine is CCCc1ccc(-c2ccc(CCc3ccc(-c4ccc(C5CO5)c(F)c4F)cc3)c(F)c2F)nc1.
What is the InChIKey of 2-[4-[2-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]ethyl]-2,3-difluorophenyl]-5-propylpyridine?
The InChIKey is XHLXPZGJBXHXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F4NO/c1-2-3-19-7-15-25(35-16-19)23-12-11-21(27(31)29(23)33)10-6-18-4-8-20(9-5-18)22-13-14-24(26-17-36-26)30(34)28(22)32/h4-5,7-9,11-16,26H,2-3,6,10,17H2,1H3.
What are the key properties of 2-[4-[2-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]ethyl]-2,3-difluorophenyl]-5-propylpyridine?
2-[4-[2-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]ethyl]-2,3-difluorophenyl]-5-propylpyridine has a molecular weight of 491.53 g/mol, XLogP of 7.78, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]ethyl]-2,3-difluorophenyl]-5-propylpyridine is sourced from PubChem (CID 88953435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).