1-(3,4-difluorophenyl)-4-[(E)-1,1-difluoro-3-[4-(4-propylphenyl)phenyl]prop-2-enoxy]-2-fluorobenzene

C30H23F5O — CID 58077415

IUPAC1-(3,4-difluorophenyl)-4-[(E)-1,1-difluoro-3-[4-(4-propylphenyl)phenyl]prop-2-enoxy]-2-fluorobenzene
SMILESCCCc1ccc(-c2ccc(/C=C/C(F)(F)Oc3ccc(-c4ccc(F)c(F)c4)c(F)c3)cc2)cc1
InChIInChI=1S/C30H23F5O/c1-2-3-20-4-8-22(9-5-20)23-10-6-21(7-11-23)16-17-30(34,35)36-25-13-14-26(28(32)19-25)24-12-15-27(31)29(33)18-24/h4-19H,2-3H2,1H3/b17-16+
InChIKeyIDWDYYGRJBMEDY-WUKNDPDISA-N
MW494.50 g/mol
LogP9.08
Rot. Bonds8

About 1-(3,4-difluorophenyl)-4-[(E)-1,1-difluoro-3-[4-(4-propylphenyl)phenyl]prop-2-enoxy]-2-fluorobenzene

1-(3,4-difluorophenyl)-4-[(E)-1,1-difluoro-3-[4-(4-propylphenyl)phenyl]prop-2-enoxy]-2-fluorobenzene (PubChem CID 58077415) has the molecular formula C30H23F5O and a molecular weight of 494.50 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-4-[(E)-1,1-difluoro-3-[4-(4-propylphenyl)phenyl]prop-2-enoxy]-2-fluorobenzene.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-4-[(E)-1,1-difluoro-3-[4-(4-propylphenyl)phenyl]prop-2-enoxy]-2-fluorobenzene
PubChem CID58077415
Molecular FormulaC30H23F5O
Molecular Weight494.50 g/mol
Exact Mass494.17
IUPAC Name1-(3,4-difluorophenyl)-4-[(E)-1,1-difluoro-3-[4-(4-propylphenyl)phenyl]prop-2-enoxy]-2-fluorobenzene
SMILESCCCc1ccc(-c2ccc(/C=C/C(F)(F)Oc3ccc(-c4ccc(F)c(F)c4)c(F)c3)cc2)cc1
InChIInChI=1S/C30H23F5O/c1-2-3-20-4-8-22(9-5-20)23-10-6-21(7-11-23)16-17-30(34,35)36-25-13-14-26(28(32)19-25)24-12-15-27(31)29(33)18-24/h4-19H,2-3H2,1H3/b17-16+
InChIKeyIDWDYYGRJBMEDY-WUKNDPDISA-N
XLogP9.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.50
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(E)-3-[4-(3,4-difluorophenyl)-3-fluorophenoxy]-3,3-difluoroprop-1-enyl]-1,3-difluoro-5-(4-propylphenyl)benzene
CID 58077448
5-[1,1-difluoro-3-[4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]prop-2-enoxy]-1,2,3-trifluorobenzene
CID 76660570
2-[(E)-3-[3,5-difluoro-4-(trifluoromethyl)phenoxy]-3,3-difluoroprop-1-enyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene
CID 58077477
4-[difluoro-(4-pentylphenyl)methoxy]-1-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenyl]-2-fluorobenzene
CID 59329880
2-[difluoro-(4-methylphenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene
CID 134236074
2-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene
CID 59329592
2-[[4-(3,4-difluorophenyl)-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-propylphenyl)benzene
CID 153438755
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene;1,2,3-trifluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene;1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-propylphenyl)phenyl]phenyl]benzene
CID 159111708
2-fluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-[4-(4-propylphenyl)phenyl]benzene
CID 118474676
5-[4-[4-[difluoro-[2-fluoro-4-[(E)-2-(4-pentylphenyl)ethenyl]phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene
CID 59329136
1,2-difluoro-4-[[2-fluoro-4-(2-fluoro-4-propylphenyl)phenyl]methoxy]benzene
CID 18513414
4-(4-but-3-enylphenyl)-2-fluoro-1-(4-propylphenyl)benzene
CID 118136047

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-4-[(E)-1,1-difluoro-3-[4-(4-propylphenyl)phenyl]prop-2-enoxy]-2-fluorobenzene?
The IUPAC name of 1-(3,4-difluorophenyl)-4-[(E)-1,1-difluoro-3-[4-(4-propylphenyl)phenyl]prop-2-enoxy]-2-fluorobenzene (CID 58077415) is 1-(3,4-difluorophenyl)-4-[(E)-1,1-difluoro-3-[4-(4-propylphenyl)phenyl]prop-2-enoxy]-2-fluorobenzene.
What is the SMILES notation for 1-(3,4-difluorophenyl)-4-[(E)-1,1-difluoro-3-[4-(4-propylphenyl)phenyl]prop-2-enoxy]-2-fluorobenzene?
The canonical SMILES for 1-(3,4-difluorophenyl)-4-[(E)-1,1-difluoro-3-[4-(4-propylphenyl)phenyl]prop-2-enoxy]-2-fluorobenzene is CCCc1ccc(-c2ccc(/C=C/C(F)(F)Oc3ccc(-c4ccc(F)c(F)c4)c(F)c3)cc2)cc1.
What is the InChIKey of 1-(3,4-difluorophenyl)-4-[(E)-1,1-difluoro-3-[4-(4-propylphenyl)phenyl]prop-2-enoxy]-2-fluorobenzene?
The InChIKey is IDWDYYGRJBMEDY-WUKNDPDISA-N. The full InChI is InChI=1S/C30H23F5O/c1-2-3-20-4-8-22(9-5-20)23-10-6-21(7-11-23)16-17-30(34,35)36-25-13-14-26(28(32)19-25)24-12-15-27(31)29(33)18-24/h4-19H,2-3H2,1H3/b17-16+.
What are the key properties of 1-(3,4-difluorophenyl)-4-[(E)-1,1-difluoro-3-[4-(4-propylphenyl)phenyl]prop-2-enoxy]-2-fluorobenzene?
1-(3,4-difluorophenyl)-4-[(E)-1,1-difluoro-3-[4-(4-propylphenyl)phenyl]prop-2-enoxy]-2-fluorobenzene has a molecular weight of 494.50 g/mol, XLogP of 9.08, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-4-[(E)-1,1-difluoro-3-[4-(4-propylphenyl)phenyl]prop-2-enoxy]-2-fluorobenzene is sourced from PubChem (CID 58077415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).