1-[(4-but-3-enylphenyl)-difluoromethoxy]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene

C23H15F7O — CID 118601260

IUPAC1-[(4-but-3-enylphenyl)-difluoromethoxy]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
SMILESC=CCCc1ccc(C(F)(F)Oc2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2F)cc1
InChIInChI=1S/C23H15F7O/c1-2-3-4-13-5-7-15(8-6-13)23(29,30)31-19-10-9-16(20(26)22(19)28)14-11-17(24)21(27)18(25)12-14/h2,5-12H,1,3-4H2
InChIKeyPQZRSRYEQSPYKP-UHFFFAOYSA-N
MW440.36 g/mol
LogP7.30
Rot. Bonds7

About 1-[(4-but-3-enylphenyl)-difluoromethoxy]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene

1-[(4-but-3-enylphenyl)-difluoromethoxy]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene (PubChem CID 118601260) has the molecular formula C23H15F7O and a molecular weight of 440.36 g/mol. Its IUPAC name is 1-[(4-but-3-enylphenyl)-difluoromethoxy]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene.

Molecular Properties

Compound Name1-[(4-but-3-enylphenyl)-difluoromethoxy]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
PubChem CID118601260
Molecular FormulaC23H15F7O
Molecular Weight440.36 g/mol
Exact Mass440.10
IUPAC Name1-[(4-but-3-enylphenyl)-difluoromethoxy]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
SMILESC=CCCc1ccc(C(F)(F)Oc2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2F)cc1
InChIInChI=1S/C23H15F7O/c1-2-3-4-13-5-7-15(8-6-13)23(29,30)31-19-10-9-16(20(26)22(19)28)14-11-17(24)21(27)18(25)12-14/h2,5-12H,1,3-4H2
InChIKeyPQZRSRYEQSPYKP-UHFFFAOYSA-N
XLogP7.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.36
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[difluoro-(4-propylphenyl)methoxy]-4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2,3-difluorobenzene
CID 118601253
1-(4-but-3-enylphenyl)-4-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethoxy]-2,3-difluorobenzene
CID 118858629
1-[4-[2-[4-(4-but-3-enylphenyl)phenyl]ethyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 154607362
3-[difluoro-[4-(4-propylphenyl)phenyl]methoxy]-1,2,8-trifluoro-7-[4-(3,4,5-trifluorophenyl)phenyl]naphthalene
CID 118894722
2-[(4-but-3-enylphenyl)-difluoromethoxy]-6-ethyl-3-fluoronaphthalene
CID 139863204
1-[difluoro-[4-(4-methylcyclohexyl)phenyl]methoxy]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
CID 135223756
5-[[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene
CID 129036359
5-[[4-(4-but-3-enylphenyl)phenyl]-difluoromethoxy]-1,3-difluoro-2-(fluoromethoxy)benzene
CID 134222318
1-(4-but-3-enylphenyl)-4-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]-2,3-difluorobenzene
CID 118592670
4-[4-[(4-but-3-enylphenyl)-difluoromethoxy]cyclohexyl]-2-fluoro-1-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]benzene
CID 59329637
1-[difluoro-(4-methylphenyl)methoxy]-2,3-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene
CID 135223702
2-chloro-1-[difluoro-(4-methylphenyl)methoxy]-3-fluoro-4-(3,4,5-trifluorophenyl)benzene
CID 135223746

Frequently Asked Questions

What is the IUPAC name of 1-[(4-but-3-enylphenyl)-difluoromethoxy]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene?
The IUPAC name of 1-[(4-but-3-enylphenyl)-difluoromethoxy]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene (CID 118601260) is 1-[(4-but-3-enylphenyl)-difluoromethoxy]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene.
What is the SMILES notation for 1-[(4-but-3-enylphenyl)-difluoromethoxy]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene?
The canonical SMILES for 1-[(4-but-3-enylphenyl)-difluoromethoxy]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene is C=CCCc1ccc(C(F)(F)Oc2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2F)cc1.
What is the InChIKey of 1-[(4-but-3-enylphenyl)-difluoromethoxy]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene?
The InChIKey is PQZRSRYEQSPYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F7O/c1-2-3-4-13-5-7-15(8-6-13)23(29,30)31-19-10-9-16(20(26)22(19)28)14-11-17(24)21(27)18(25)12-14/h2,5-12H,1,3-4H2.
What are the key properties of 1-[(4-but-3-enylphenyl)-difluoromethoxy]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene?
1-[(4-but-3-enylphenyl)-difluoromethoxy]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene has a molecular weight of 440.36 g/mol, XLogP of 7.30, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-but-3-enylphenyl)-difluoromethoxy]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene is sourced from PubChem (CID 118601260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).