2-[(E)-3-[4-(3,4-difluorophenyl)-3-fluorophenoxy]-3,3-difluoroprop-1-enyl]-1,3-difluoro-5-(4-propylphenyl)benzene

C30H21F7O — CID 58077448

IUPAC2-[(E)-3-[4-(3,4-difluorophenyl)-3-fluorophenoxy]-3,3-difluoroprop-1-enyl]-1,3-difluoro-5-(4-propylphenyl)benzene
SMILESCCCc1ccc(-c2cc(F)c(/C=C/C(F)(F)Oc3ccc(-c4ccc(F)c(F)c4)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C30H21F7O/c1-2-3-18-4-6-19(7-5-18)21-15-26(32)24(27(33)16-21)12-13-30(36,37)38-22-9-10-23(28(34)17-22)20-8-11-25(31)29(35)14-20/h4-17H,2-3H2,1H3/b13-12+
InChIKeyNBRDUQIBYKDUHN-OUKQBFOZSA-N
MW530.48 g/mol
LogP9.35
Rot. Bonds8

About 2-[(E)-3-[4-(3,4-difluorophenyl)-3-fluorophenoxy]-3,3-difluoroprop-1-enyl]-1,3-difluoro-5-(4-propylphenyl)benzene

2-[(E)-3-[4-(3,4-difluorophenyl)-3-fluorophenoxy]-3,3-difluoroprop-1-enyl]-1,3-difluoro-5-(4-propylphenyl)benzene (PubChem CID 58077448) has the molecular formula C30H21F7O and a molecular weight of 530.48 g/mol. Its IUPAC name is 2-[(E)-3-[4-(3,4-difluorophenyl)-3-fluorophenoxy]-3,3-difluoroprop-1-enyl]-1,3-difluoro-5-(4-propylphenyl)benzene.

Molecular Properties

Compound Name2-[(E)-3-[4-(3,4-difluorophenyl)-3-fluorophenoxy]-3,3-difluoroprop-1-enyl]-1,3-difluoro-5-(4-propylphenyl)benzene
PubChem CID58077448
Molecular FormulaC30H21F7O
Molecular Weight530.48 g/mol
Exact Mass530.15
IUPAC Name2-[(E)-3-[4-(3,4-difluorophenyl)-3-fluorophenoxy]-3,3-difluoroprop-1-enyl]-1,3-difluoro-5-(4-propylphenyl)benzene
SMILESCCCc1ccc(-c2cc(F)c(/C=C/C(F)(F)Oc3ccc(-c4ccc(F)c(F)c4)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C30H21F7O/c1-2-3-18-4-6-19(7-5-18)21-15-26(32)24(27(33)16-21)12-13-30(36,37)38-22-9-10-23(28(34)17-22)20-8-11-25(31)29(35)14-20/h4-17H,2-3H2,1H3/b13-12+
InChIKeyNBRDUQIBYKDUHN-OUKQBFOZSA-N
XLogP9.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.48
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3,4-difluorophenyl)-4-[(E)-1,1-difluoro-3-[4-(4-propylphenyl)phenyl]prop-2-enoxy]-2-fluorobenzene
CID 58077415
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
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
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
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-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-propylphenyl)benzene
CID 58471577
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
1,2-difluoro-4-[[2-fluoro-4-(2-fluoro-4-propylphenyl)phenyl]methoxy]benzene
CID 18513414

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[4-(3,4-difluorophenyl)-3-fluorophenoxy]-3,3-difluoroprop-1-enyl]-1,3-difluoro-5-(4-propylphenyl)benzene?
The IUPAC name of 2-[(E)-3-[4-(3,4-difluorophenyl)-3-fluorophenoxy]-3,3-difluoroprop-1-enyl]-1,3-difluoro-5-(4-propylphenyl)benzene (CID 58077448) is 2-[(E)-3-[4-(3,4-difluorophenyl)-3-fluorophenoxy]-3,3-difluoroprop-1-enyl]-1,3-difluoro-5-(4-propylphenyl)benzene.
What is the SMILES notation for 2-[(E)-3-[4-(3,4-difluorophenyl)-3-fluorophenoxy]-3,3-difluoroprop-1-enyl]-1,3-difluoro-5-(4-propylphenyl)benzene?
The canonical SMILES for 2-[(E)-3-[4-(3,4-difluorophenyl)-3-fluorophenoxy]-3,3-difluoroprop-1-enyl]-1,3-difluoro-5-(4-propylphenyl)benzene is CCCc1ccc(-c2cc(F)c(/C=C/C(F)(F)Oc3ccc(-c4ccc(F)c(F)c4)c(F)c3)c(F)c2)cc1.
What is the InChIKey of 2-[(E)-3-[4-(3,4-difluorophenyl)-3-fluorophenoxy]-3,3-difluoroprop-1-enyl]-1,3-difluoro-5-(4-propylphenyl)benzene?
The InChIKey is NBRDUQIBYKDUHN-OUKQBFOZSA-N. The full InChI is InChI=1S/C30H21F7O/c1-2-3-18-4-6-19(7-5-18)21-15-26(32)24(27(33)16-21)12-13-30(36,37)38-22-9-10-23(28(34)17-22)20-8-11-25(31)29(35)14-20/h4-17H,2-3H2,1H3/b13-12+.
What are the key properties of 2-[(E)-3-[4-(3,4-difluorophenyl)-3-fluorophenoxy]-3,3-difluoroprop-1-enyl]-1,3-difluoro-5-(4-propylphenyl)benzene?
2-[(E)-3-[4-(3,4-difluorophenyl)-3-fluorophenoxy]-3,3-difluoroprop-1-enyl]-1,3-difluoro-5-(4-propylphenyl)benzene has a molecular weight of 530.48 g/mol, XLogP of 9.35, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-[4-(3,4-difluorophenyl)-3-fluorophenoxy]-3,3-difluoroprop-1-enyl]-1,3-difluoro-5-(4-propylphenyl)benzene is sourced from PubChem (CID 58077448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).