1-chloro-2-[[3,5-difluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenyl]-difluoromethoxy]-3-fluoro-5-(4-octa-3,7-dienylphenyl)benzene

C40H27ClF10O2 — CID 123375213

IUPAC1-chloro-2-[[3,5-difluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenyl]-difluoromethoxy]-3-fluoro-5-(4-octa-3,7-dienylphenyl)benzene
SMILESC=CCCC=CCCc1ccc(-c2cc(F)c(OC(F)(F)c3cc(F)c(-c4ccc(-c5ccc(OC(F)(F)F)c(F)c5)c(F)c4)c(F)c3)c(Cl)c2)cc1
InChIInChI=1S/C40H27ClF10O2/c1-2-3-4-5-6-7-8-23-9-11-24(12-10-23)27-17-30(41)38(35(46)20-27)53-39(47,48)28-21-33(44)37(34(45)22-28)26-13-15-29(31(42)19-26)25-14-16-36(32(43)18-25)52-40(49,50)51/h2,5-6,9-22H,1,3-4,7-8H2
InChIKeyUEMCJLQKWZWTTA-UHFFFAOYSA-N
MW765.09 g/mol
LogP13.52
Rot. Bonds13

About 1-chloro-2-[[3,5-difluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenyl]-difluoromethoxy]-3-fluoro-5-(4-octa-3,7-dienylphenyl)benzene

1-chloro-2-[[3,5-difluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenyl]-difluoromethoxy]-3-fluoro-5-(4-octa-3,7-dienylphenyl)benzene (PubChem CID 123375213) has the molecular formula C40H27ClF10O2 and a molecular weight of 765.09 g/mol. Its IUPAC name is 1-chloro-2-[[3,5-difluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenyl]-difluoromethoxy]-3-fluoro-5-(4-octa-3,7-dienylphenyl)benzene.

Molecular Properties

Compound Name1-chloro-2-[[3,5-difluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenyl]-difluoromethoxy]-3-fluoro-5-(4-octa-3,7-dienylphenyl)benzene
PubChem CID123375213
Molecular FormulaC40H27ClF10O2
Molecular Weight765.09 g/mol
Exact Mass764.15
IUPAC Name1-chloro-2-[[3,5-difluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenyl]-difluoromethoxy]-3-fluoro-5-(4-octa-3,7-dienylphenyl)benzene
SMILESC=CCCC=CCCc1ccc(-c2cc(F)c(OC(F)(F)c3cc(F)c(-c4ccc(-c5ccc(OC(F)(F)F)c(F)c5)c(F)c4)c(F)c3)c(Cl)c2)cc1
InChIInChI=1S/C40H27ClF10O2/c1-2-3-4-5-6-7-8-23-9-11-24(12-10-23)27-17-30(41)38(35(46)20-27)53-39(47,48)28-21-33(44)37(34(45)22-28)26-13-15-29(31(42)19-26)25-14-16-36(32(43)18-25)52-40(49,50)51/h2,5-6,9-22H,1,3-4,7-8H2
InChIKeyUEMCJLQKWZWTTA-UHFFFAOYSA-N
XLogP13.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.09
LogP ≤ 513.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[3,5-Bis[4-(trifluoromethyl)phenyl]phenyl]methoxy]-3-chlorophenyl]acetic acid
CID 44411772
Benzene, 4-((2-(3-chloro-4-ethoxyphenyl)-2-methylpropoxy)methyl)-1-fluoro-2-phenoxy-
CID 3068497
4,4''-Diphenoxy-2',5'-difluoro-1,1':4',1''-terphenyl
CID 168342038
2-Chloro-1-methoxy-4-[3,3,3-trifluoro-1-(4-methylphenyl)propyl]benzene
CID 177851845
[2-[6-Bis(4-fluorophenyl)phosphanyl-3-chloro-2-methoxyphenyl]-4-chloro-3-methoxyphenyl]-bis(4-fluorophenyl)phosphane
CID 12010703
2-Chloro-4-[2-(3-chloro-4-phenylmethoxyphenyl)-1,1,2,2-tetrafluoroethyl]-1-phenylmethoxybenzene
CID 12084322
4-Benzyloxyphenyl 2-chloro-4-trifluoromethylphenyl ether
CID 13094093
2-Chloro-1-ethoxy-4-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene
CID 13475424
2-Chloro-1-ethoxy-4-[5-[4-fluoro-3-(4-fluorophenoxy)phenyl]-2-methylpentan-2-yl]benzene
CID 13475434
2-Chloro-1-ethoxy-4-[1,1,1-trifluoro-3-[(4-fluoro-3-phenoxyphenyl)methoxy]propan-2-yl]benzene
CID 14580800
2-Chloro-1-ethoxy-4-[1,1,1-trifluoro-3-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
CID 14580805
2-(3-Chloro-4-ethoxyphenyl)-3,3,3-trifluoropropyl 3-(4-fluorophenoxy)benzyl ether
CID 14580815

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[[3,5-difluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenyl]-difluoromethoxy]-3-fluoro-5-(4-octa-3,7-dienylphenyl)benzene?
The IUPAC name of 1-chloro-2-[[3,5-difluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenyl]-difluoromethoxy]-3-fluoro-5-(4-octa-3,7-dienylphenyl)benzene (CID 123375213) is 1-chloro-2-[[3,5-difluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenyl]-difluoromethoxy]-3-fluoro-5-(4-octa-3,7-dienylphenyl)benzene.
What is the SMILES notation for 1-chloro-2-[[3,5-difluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenyl]-difluoromethoxy]-3-fluoro-5-(4-octa-3,7-dienylphenyl)benzene?
The canonical SMILES for 1-chloro-2-[[3,5-difluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenyl]-difluoromethoxy]-3-fluoro-5-(4-octa-3,7-dienylphenyl)benzene is C=CCCC=CCCc1ccc(-c2cc(F)c(OC(F)(F)c3cc(F)c(-c4ccc(-c5ccc(OC(F)(F)F)c(F)c5)c(F)c4)c(F)c3)c(Cl)c2)cc1.
What is the InChIKey of 1-chloro-2-[[3,5-difluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenyl]-difluoromethoxy]-3-fluoro-5-(4-octa-3,7-dienylphenyl)benzene?
The InChIKey is UEMCJLQKWZWTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27ClF10O2/c1-2-3-4-5-6-7-8-23-9-11-24(12-10-23)27-17-30(41)38(35(46)20-27)53-39(47,48)28-21-33(44)37(34(45)22-28)26-13-15-29(31(42)19-26)25-14-16-36(32(43)18-25)52-40(49,50)51/h2,5-6,9-22H,1,3-4,7-8H2.
What are the key properties of 1-chloro-2-[[3,5-difluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenyl]-difluoromethoxy]-3-fluoro-5-(4-octa-3,7-dienylphenyl)benzene?
1-chloro-2-[[3,5-difluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenyl]-difluoromethoxy]-3-fluoro-5-(4-octa-3,7-dienylphenyl)benzene has a molecular weight of 765.09 g/mol, XLogP of 13.52, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[[3,5-difluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenyl]-difluoromethoxy]-3-fluoro-5-(4-octa-3,7-dienylphenyl)benzene is sourced from PubChem (CID 123375213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).