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

C31H20F10O — CID 58077477

IUPAC2-[(E)-3-[3,5-difluoro-4-(trifluoromethyl)phenoxy]-3,3-difluoroprop-1-enyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene
SMILESCCCc1ccc(-c2ccc(-c3cc(F)c(/C=C/C(F)(F)Oc4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C31H20F10O/c1-2-3-17-4-6-18(7-5-17)19-8-9-22(24(32)12-19)20-13-25(33)23(26(34)14-20)10-11-30(37,38)42-21-15-27(35)29(28(36)16-21)31(39,40)41/h4-16H,2-3H2,1H3/b11-10+
InChIKeyGLLHLISZDPRJNT-ZHACJKMWSA-N
MW598.48 g/mol
LogP10.37
Rot. Bonds8

About 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

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 (PubChem CID 58077477) has the molecular formula C31H20F10O and a molecular weight of 598.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(E)-3-[3,5-difluoro-4-(trifluoromethyl)phenoxy]-3,3-difluoroprop-1-enyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene
PubChem CID58077477
Molecular FormulaC31H20F10O
Molecular Weight598.48 g/mol
Exact Mass598.14
IUPAC Name2-[(E)-3-[3,5-difluoro-4-(trifluoromethyl)phenoxy]-3,3-difluoroprop-1-enyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene
SMILESCCCc1ccc(-c2ccc(-c3cc(F)c(/C=C/C(F)(F)Oc4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C31H20F10O/c1-2-3-17-4-6-18(7-5-17)19-8-9-22(24(32)12-19)20-13-25(33)23(26(34)14-20)10-11-30(37,38)42-21-15-27(35)29(28(36)16-21)31(39,40)41/h4-16H,2-3H2,1H3/b11-10+
InChIKeyGLLHLISZDPRJNT-ZHACJKMWSA-N
XLogP10.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.48
LogP ≤ 510.37
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
1-chloro-2-[4-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluoro-5-(4-propylphenyl)benzene
CID 76660571
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
1-(3,4-difluorophenyl)-4-[(E)-1,1-difluoro-3-[4-(4-propylphenyl)phenyl]prop-2-enoxy]-2-fluorobenzene
CID 58077415
2-[difluoro-(4-methylphenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene
CID 134236074
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-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-propylphenyl)benzene
CID 58471577
5-[4-(4-ethylphenyl)-2-fluorophenyl]-1,3-difluoro-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
CID 59247520
5-[4-[4-(4-butylphenyl)phenyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 59329730
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene
CID 20654145
5-[4-(4-butylphenyl)-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;ethane
CID 144729739
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCc1ccc(-c2ccc(-c3cc(F)c(/C=C/C(F)(F)Oc4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)cc1.
What is the InChIKey of 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?
The InChIKey is GLLHLISZDPRJNT-ZHACJKMWSA-N. The full InChI is InChI=1S/C31H20F10O/c1-2-3-17-4-6-18(7-5-17)19-8-9-22(24(32)12-19)20-13-25(33)23(26(34)14-20)10-11-30(37,38)42-21-15-27(35)29(28(36)16-21)31(39,40)41/h4-16H,2-3H2,1H3/b11-10+.
What are the key properties of 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?
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 has a molecular weight of 598.48 g/mol, XLogP of 10.37, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58077477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).