2-chloro-5-[4-[[4-[4-(1,2-difluorohexa-1,5-dienyl)phenyl]-2,6-difluorophenyl]-difluoromethoxy]phenyl]-1,3-difluorobenzene

C31H19ClF8O — CID 123558848

IUPAC2-chloro-5-[4-[[4-[4-(1,2-difluorohexa-1,5-dienyl)phenyl]-2,6-difluorophenyl]-difluoromethoxy]phenyl]-1,3-difluorobenzene
SMILESC=CCCC(F)=C(F)c1ccc(-c2cc(F)c(C(F)(F)Oc3ccc(-c4cc(F)c(Cl)c(F)c4)cc3)c(F)c2)cc1
InChIInChI=1S/C31H19ClF8O/c1-2-3-4-23(33)30(38)19-7-5-17(6-8-19)20-13-24(34)28(25(35)14-20)31(39,40)41-22-11-9-18(10-12-22)21-15-26(36)29(32)27(37)16-21/h2,5-16H,1,3-4H2
InChIKeyFOPAEPLSKUTQEM-UHFFFAOYSA-N
MW594.93 g/mol
LogP10.93
Rot. Bonds9

About 2-chloro-5-[4-[[4-[4-(1,2-difluorohexa-1,5-dienyl)phenyl]-2,6-difluorophenyl]-difluoromethoxy]phenyl]-1,3-difluorobenzene

2-chloro-5-[4-[[4-[4-(1,2-difluorohexa-1,5-dienyl)phenyl]-2,6-difluorophenyl]-difluoromethoxy]phenyl]-1,3-difluorobenzene (PubChem CID 123558848) has the molecular formula C31H19ClF8O and a molecular weight of 594.93 g/mol. Its IUPAC name is 2-chloro-5-[4-[[4-[4-(1,2-difluorohexa-1,5-dienyl)phenyl]-2,6-difluorophenyl]-difluoromethoxy]phenyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name2-chloro-5-[4-[[4-[4-(1,2-difluorohexa-1,5-dienyl)phenyl]-2,6-difluorophenyl]-difluoromethoxy]phenyl]-1,3-difluorobenzene
PubChem CID123558848
Molecular FormulaC31H19ClF8O
Molecular Weight594.93 g/mol
Exact Mass594.10
IUPAC Name2-chloro-5-[4-[[4-[4-(1,2-difluorohexa-1,5-dienyl)phenyl]-2,6-difluorophenyl]-difluoromethoxy]phenyl]-1,3-difluorobenzene
SMILESC=CCCC(F)=C(F)c1ccc(-c2cc(F)c(C(F)(F)Oc3ccc(-c4cc(F)c(Cl)c(F)c4)cc3)c(F)c2)cc1
InChIInChI=1S/C31H19ClF8O/c1-2-3-4-23(33)30(38)19-7-5-17(6-8-19)20-13-24(34)28(25(35)14-20)31(39,40)41-22-11-9-18(10-12-22)21-15-26(36)29(32)27(37)16-21/h2,5-16H,1,3-4H2
InChIKeyFOPAEPLSKUTQEM-UHFFFAOYSA-N
XLogP10.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.93
LogP ≤ 510.93
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

5-[4-[[4-(1,2-difluoro-3-methoxyprop-1-enyl)phenyl]-difluoromethoxy]phenyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 123268621
[4-[4-[4-(1,2-difluorohexa-1,5-dienyl)phenyl]-2,6-difluorophenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane
CID 123767063
5-[4-[[4-(1,2-difluoropent-1-enyl)phenyl]-difluoromethoxy]phenyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 123528854
5-[4-[4-[4-(1,2-difluorohexa-1,5-dienyl)phenyl]phenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene
CID 123182329
5-chloro-2-[[4-(3,4-difluorophenyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene
CID 58738372
1-chloro-2-[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenyl]-5-[[2,6-difluoro-4-(4-oct-7-enylphenyl)phenyl]-difluoromethoxy]-3-fluorobenzene
CID 59583233
1-chloro-2-[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenyl]-5-[[4-(2,6-difluoro-4-oct-7-enylphenyl)-2,6-difluorophenyl]-difluoromethoxy]-3-fluorobenzene
CID 87527987
4-[[4-[4-[4-(4-but-3-enylphenyl)-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenyl]-difluoromethoxy]-2-fluorobenzonitrile
CID 59328863
2-[4-[[4-[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine
CID 58383293
5-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 129037388
4-[[4-(4-ethoxyphenyl)-2,6-difluorophenyl]-difluoromethoxy]-2-fluorobenzonitrile
CID 20654242
4-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]benzenethiol
CID 134374860

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[4-[[4-[4-(1,2-difluorohexa-1,5-dienyl)phenyl]-2,6-difluorophenyl]-difluoromethoxy]phenyl]-1,3-difluorobenzene?
The IUPAC name of 2-chloro-5-[4-[[4-[4-(1,2-difluorohexa-1,5-dienyl)phenyl]-2,6-difluorophenyl]-difluoromethoxy]phenyl]-1,3-difluorobenzene (CID 123558848) is 2-chloro-5-[4-[[4-[4-(1,2-difluorohexa-1,5-dienyl)phenyl]-2,6-difluorophenyl]-difluoromethoxy]phenyl]-1,3-difluorobenzene.
What is the SMILES notation for 2-chloro-5-[4-[[4-[4-(1,2-difluorohexa-1,5-dienyl)phenyl]-2,6-difluorophenyl]-difluoromethoxy]phenyl]-1,3-difluorobenzene?
The canonical SMILES for 2-chloro-5-[4-[[4-[4-(1,2-difluorohexa-1,5-dienyl)phenyl]-2,6-difluorophenyl]-difluoromethoxy]phenyl]-1,3-difluorobenzene is C=CCCC(F)=C(F)c1ccc(-c2cc(F)c(C(F)(F)Oc3ccc(-c4cc(F)c(Cl)c(F)c4)cc3)c(F)c2)cc1.
What is the InChIKey of 2-chloro-5-[4-[[4-[4-(1,2-difluorohexa-1,5-dienyl)phenyl]-2,6-difluorophenyl]-difluoromethoxy]phenyl]-1,3-difluorobenzene?
The InChIKey is FOPAEPLSKUTQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19ClF8O/c1-2-3-4-23(33)30(38)19-7-5-17(6-8-19)20-13-24(34)28(25(35)14-20)31(39,40)41-22-11-9-18(10-12-22)21-15-26(36)29(32)27(37)16-21/h2,5-16H,1,3-4H2.
What are the key properties of 2-chloro-5-[4-[[4-[4-(1,2-difluorohexa-1,5-dienyl)phenyl]-2,6-difluorophenyl]-difluoromethoxy]phenyl]-1,3-difluorobenzene?
2-chloro-5-[4-[[4-[4-(1,2-difluorohexa-1,5-dienyl)phenyl]-2,6-difluorophenyl]-difluoromethoxy]phenyl]-1,3-difluorobenzene has a molecular weight of 594.93 g/mol, XLogP of 10.93, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[4-[[4-[4-(1,2-difluorohexa-1,5-dienyl)phenyl]-2,6-difluorophenyl]-difluoromethoxy]phenyl]-1,3-difluorobenzene is sourced from PubChem (CID 123558848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).