1-ethoxy-2,3-difluoro-4-[2-[4-(5-fluorohex-4-enyl)phenyl]ethyl]benzene

C22H25F3O — CID 123410240

IUPAC1-ethoxy-2,3-difluoro-4-[2-[4-(5-fluorohex-4-enyl)phenyl]ethyl]benzene
SMILESCCOc1ccc(CCc2ccc(CCCC=C(C)F)cc2)c(F)c1F
InChIInChI=1S/C22H25F3O/c1-3-26-20-15-14-19(21(24)22(20)25)13-12-18-10-8-17(9-11-18)7-5-4-6-16(2)23/h6,8-11,14-15H,3-5,7,12-13H2,1-2H3
InChIKeyPPYIIHSLIPYTGD-UHFFFAOYSA-N
MW362.44 g/mol
LogP6.34
Rot. Bonds9

About 1-ethoxy-2,3-difluoro-4-[2-[4-(5-fluorohex-4-enyl)phenyl]ethyl]benzene

1-ethoxy-2,3-difluoro-4-[2-[4-(5-fluorohex-4-enyl)phenyl]ethyl]benzene (PubChem CID 123410240) has the molecular formula C22H25F3O and a molecular weight of 362.44 g/mol. Its IUPAC name is 1-ethoxy-2,3-difluoro-4-[2-[4-(5-fluorohex-4-enyl)phenyl]ethyl]benzene.

Molecular Properties

Compound Name1-ethoxy-2,3-difluoro-4-[2-[4-(5-fluorohex-4-enyl)phenyl]ethyl]benzene
PubChem CID123410240
Molecular FormulaC22H25F3O
Molecular Weight362.44 g/mol
Exact Mass362.19
IUPAC Name1-ethoxy-2,3-difluoro-4-[2-[4-(5-fluorohex-4-enyl)phenyl]ethyl]benzene
SMILESCCOc1ccc(CCc2ccc(CCCC=C(C)F)cc2)c(F)c1F
InChIInChI=1S/C22H25F3O/c1-3-26-20-15-14-19(21(24)22(20)25)13-12-18-10-8-17(9-11-18)7-5-4-6-16(2)23/h6,8-11,14-15H,3-5,7,12-13H2,1-2H3
InChIKeyPPYIIHSLIPYTGD-UHFFFAOYSA-N
XLogP6.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.44
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2,3-difluoro-4-[2-[4-(5-fluorohex-4-enyl)phenyl]ethyl]benzene?
The IUPAC name of 1-ethoxy-2,3-difluoro-4-[2-[4-(5-fluorohex-4-enyl)phenyl]ethyl]benzene (CID 123410240) is 1-ethoxy-2,3-difluoro-4-[2-[4-(5-fluorohex-4-enyl)phenyl]ethyl]benzene.
What is the SMILES notation for 1-ethoxy-2,3-difluoro-4-[2-[4-(5-fluorohex-4-enyl)phenyl]ethyl]benzene?
The canonical SMILES for 1-ethoxy-2,3-difluoro-4-[2-[4-(5-fluorohex-4-enyl)phenyl]ethyl]benzene is CCOc1ccc(CCc2ccc(CCCC=C(C)F)cc2)c(F)c1F.
What is the InChIKey of 1-ethoxy-2,3-difluoro-4-[2-[4-(5-fluorohex-4-enyl)phenyl]ethyl]benzene?
The InChIKey is PPYIIHSLIPYTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3O/c1-3-26-20-15-14-19(21(24)22(20)25)13-12-18-10-8-17(9-11-18)7-5-4-6-16(2)23/h6,8-11,14-15H,3-5,7,12-13H2,1-2H3.
What are the key properties of 1-ethoxy-2,3-difluoro-4-[2-[4-(5-fluorohex-4-enyl)phenyl]ethyl]benzene?
1-ethoxy-2,3-difluoro-4-[2-[4-(5-fluorohex-4-enyl)phenyl]ethyl]benzene has a molecular weight of 362.44 g/mol, XLogP of 6.34, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2,3-difluoro-4-[2-[4-(5-fluorohex-4-enyl)phenyl]ethyl]benzene is sourced from PubChem (CID 123410240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).