5-(4-but-3-enylphenyl)-1-chloro-2-[[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]-difluoromethoxy]-3-fluorobenzene

C35H20ClF9O — CID 89475880

IUPAC5-(4-but-3-enylphenyl)-1-chloro-2-[[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]-difluoromethoxy]-3-fluorobenzene
SMILESC=CCCc1ccc(-c2cc(F)c(OC(F)(F)c3ccc(-c4cc(F)c(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)c(Cl)c2)cc1
InChIInChI=1S/C35H20ClF9O/c1-2-3-4-18-5-7-19(8-6-18)20-11-25(36)34(31(42)12-20)46-35(44,45)23-9-10-24(26(37)17-23)21-13-27(38)32(28(39)14-21)22-15-29(40)33(43)30(41)16-22/h2,5-17H,1,3-4H2
InChIKeyYRFCLDJTKFMPQT-UHFFFAOYSA-N
MW662.98 g/mol
LogP11.56
Rot. Bonds9

About 5-(4-but-3-enylphenyl)-1-chloro-2-[[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]-difluoromethoxy]-3-fluorobenzene

5-(4-but-3-enylphenyl)-1-chloro-2-[[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]-difluoromethoxy]-3-fluorobenzene (PubChem CID 89475880) has the molecular formula C35H20ClF9O and a molecular weight of 662.98 g/mol. Its IUPAC name is 5-(4-but-3-enylphenyl)-1-chloro-2-[[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]-difluoromethoxy]-3-fluorobenzene.

Molecular Properties

Compound Name5-(4-but-3-enylphenyl)-1-chloro-2-[[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]-difluoromethoxy]-3-fluorobenzene
PubChem CID89475880
Molecular FormulaC35H20ClF9O
Molecular Weight662.98 g/mol
Exact Mass662.11
IUPAC Name5-(4-but-3-enylphenyl)-1-chloro-2-[[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]-difluoromethoxy]-3-fluorobenzene
SMILESC=CCCc1ccc(-c2cc(F)c(OC(F)(F)c3ccc(-c4cc(F)c(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)c(Cl)c2)cc1
InChIInChI=1S/C35H20ClF9O/c1-2-3-4-18-5-7-19(8-6-18)20-11-25(36)34(31(42)12-20)46-35(44,45)23-9-10-24(26(37)17-23)21-13-27(38)32(28(39)14-21)22-15-29(40)33(43)30(41)16-22/h2,5-17H,1,3-4H2
InChIKeyYRFCLDJTKFMPQT-UHFFFAOYSA-N
XLogP11.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.98
LogP ≤ 511.56
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

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
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
2,3-Dichloro-1-[2,3-dichloro-4-[2-(trifluoromethyl)phenyl]phenoxy]-4-[2-(trifluoromethyl)phenyl]benzene
CID 20501859
2-(4-Chloro-3-fluorophenyl)-5-[(2,6-difluoro-4-propylphenyl)-difluoromethoxy]-1,3-difluorobenzene
CID 20653857
2-[[4-(4-Chloro-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene
CID 20653858
2-[[4-(4-Chlorophenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-fluorobutyl)cyclohexyl]benzene
CID 20653877

Frequently Asked Questions

What is the IUPAC name of 5-(4-but-3-enylphenyl)-1-chloro-2-[[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]-difluoromethoxy]-3-fluorobenzene?
The IUPAC name of 5-(4-but-3-enylphenyl)-1-chloro-2-[[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]-difluoromethoxy]-3-fluorobenzene (CID 89475880) is 5-(4-but-3-enylphenyl)-1-chloro-2-[[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]-difluoromethoxy]-3-fluorobenzene.
What is the SMILES notation for 5-(4-but-3-enylphenyl)-1-chloro-2-[[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]-difluoromethoxy]-3-fluorobenzene?
The canonical SMILES for 5-(4-but-3-enylphenyl)-1-chloro-2-[[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]-difluoromethoxy]-3-fluorobenzene is C=CCCc1ccc(-c2cc(F)c(OC(F)(F)c3ccc(-c4cc(F)c(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)c(Cl)c2)cc1.
What is the InChIKey of 5-(4-but-3-enylphenyl)-1-chloro-2-[[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]-difluoromethoxy]-3-fluorobenzene?
The InChIKey is YRFCLDJTKFMPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20ClF9O/c1-2-3-4-18-5-7-19(8-6-18)20-11-25(36)34(31(42)12-20)46-35(44,45)23-9-10-24(26(37)17-23)21-13-27(38)32(28(39)14-21)22-15-29(40)33(43)30(41)16-22/h2,5-17H,1,3-4H2.
What are the key properties of 5-(4-but-3-enylphenyl)-1-chloro-2-[[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]-difluoromethoxy]-3-fluorobenzene?
5-(4-but-3-enylphenyl)-1-chloro-2-[[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]-difluoromethoxy]-3-fluorobenzene has a molecular weight of 662.98 g/mol, XLogP of 11.56, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-but-3-enylphenyl)-1-chloro-2-[[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]-difluoromethoxy]-3-fluorobenzene is sourced from PubChem (CID 89475880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).