6-[4-[2-[4-[2-(4-chlorophenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate;6-[4-[2-[4-[2-(3,4-dicyanophenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate;6-[4-[2-[4-[2-(3,4-difluorophenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate;6-[4-[2-[4-[2-(4-fluorophenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate

C130H102ClF15N2O12 — CID 161479212

IUPAC6-[4-[2-[4-[2-(4-chlorophenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate;6-[4-[2-[4-[2-(3,4-dicyanophenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate;6-[4-[2-[4-[2-(3,4-difluorophenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate;6-[4-[2-[4-[2-(4-fluorophenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(C#N)c(C#N)c3)c(C(F)(F)F)c2)cc1.C=CC(=O)OCCCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(Cl)cc3)c(C(F)(F)F)c2)cc1.C=CC(=O)OCCCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(F)c(F)c3)c(C(F)(F)F)c2)cc1.C=CC(=O)OCCCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(F)cc3)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C34H25F3N2O3.C32H26ClF3O3.C32H25F5O3.C32H26F4O3/c1-2-33(40)42-20-6-4-3-5-19-41-31-17-12-25(13-18-31)7-8-27-10-15-28(32(22-27)34(35,36)37)14-9-26-11-16-29(23-38)30(21-26)24-39;1-2-31(37)39-22-6-4-3-5-21-38-29-19-13-24(14-20-29)7-8-26-10-16-27(30(23-26)32(34,35)36)15-9-25-11-17-28(33)18-12-25;1-2-31(38)40-20-6-4-3-5-19-39-27-16-11-23(12-17-27)7-8-24-9-14-26(28(21-24)32(35,36)37)15-10-25-13-18-29(33)30(34)22-25;1-2-31(37)39-22-6-4-3-5-21-38-29-19-13-24(14-20-29)7-8-26-10-16-27(30(23-26)32(34,35)36)15-9-25-11-17-28(33)18-12-25/h2,10-13,15-18,21-22H,1,3-6,19-20H2;2,10-14,16-20,23H,1,3-6,21-22H2;2,9,11-14,16-18,21-22H,1,3-6,19-20H2;2,10-14,16-20,23H,1,3-6,21-22H2
InChIKeyWEDAOVDKUYGXGL-UHFFFAOYSA-N
MW2204.67 g/mol
LogP29.51
Rot. Bonds36

About 6-[4-[2-[4-[2-(4-chlorophenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate;6-[4-[2-[4-[2-(3,4-dicyanophenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate;6-[4-[2-[4-[2-(3,4-difluorophenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate;6-[4-[2-[4-[2-(4-fluorophenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate

6-[4-[2-[4-[2-(4-chlorophenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate;6-[4-[2-[4-[2-(3,4-dicyanophenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate;6-[4-[2-[4-[2-(3,4-difluorophenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate;6-[4-[2-[4-[2-(4-fluorophenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate (PubChem CID 161479212) has the molecular formula C130H102ClF15N2O12 and a molecular weight of 2204.67 g/mol. Its IUPAC name is 6-[4-[2-[4-[2-(4-chlorophenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate;6-[4-[2-[4-[2-(3,4-dicyanophenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate;6-[4-[2-[4-[2-(3,4-difluorophenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate;6-[4-[2-[4-[2-(4-fluorophenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate.

Molecular Properties

Compound Name6-[4-[2-[4-[2-(4-chlorophenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate;6-[4-[2-[4-[2-(3,4-dicyanophenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate;6-[4-[2-[4-[2-(3,4-difluorophenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate;6-[4-[2-[4-[2-(4-fluorophenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate
PubChem CID161479212
Molecular FormulaC130H102ClF15N2O12
Molecular Weight2204.67 g/mol
Exact Mass2202.69
IUPAC Name6-[4-[2-[4-[2-(4-chlorophenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate;6-[4-[2-[4-[2-(3,4-dicyanophenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate;6-[4-[2-[4-[2-(3,4-difluorophenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate;6-[4-[2-[4-[2-(4-fluorophenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(C#N)c(C#N)c3)c(C(F)(F)F)c2)cc1.C=CC(=O)OCCCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(Cl)cc3)c(C(F)(F)F)c2)cc1.C=CC(=O)OCCCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(F)c(F)c3)c(C(F)(F)F)c2)cc1.C=CC(=O)OCCCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(F)cc3)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C34H25F3N2O3.C32H26ClF3O3.C32H25F5O3.C32H26F4O3/c1-2-33(40)42-20-6-4-3-5-19-41-31-17-12-25(13-18-31)7-8-27-10-15-28(32(22-27)34(35,36)37)14-9-26-11-16-29(23-38)30(21-26)24-39;1-2-31(37)39-22-6-4-3-5-21-38-29-19-13-24(14-20-29)7-8-26-10-16-27(30(23-26)32(34,35)36)15-9-25-11-17-28(33)18-12-25;1-2-31(38)40-20-6-4-3-5-19-39-27-16-11-23(12-17-27)7-8-24-9-14-26(28(21-24)32(35,36)37)15-10-25-13-18-29(33)30(34)22-25;1-2-31(37)39-22-6-4-3-5-21-38-29-19-13-24(14-20-29)7-8-26-10-16-27(30(23-26)32(34,35)36)15-9-25-11-17-28(33)18-12-25/h2,10-13,15-18,21-22H,1,3-6,19-20H2;2,10-14,16-20,23H,1,3-6,21-22H2;2,9,11-14,16-18,21-22H,1,3-6,19-20H2;2,10-14,16-20,23H,1,3-6,21-22H2
InChIKeyWEDAOVDKUYGXGL-UHFFFAOYSA-N
XLogP29.51
TPSA189.70 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds36
Heavy Atoms160
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002204.67
LogP ≤ 529.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-[4-[2-[4-[2-(4-chlorophenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate;6-[4-[2-[4-[2-(3,4-dicyanophenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate;6-[4-[2-[4-[2-(3,4-difluorophenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate;6-[4-[2-[4-[2-(4-fluorophenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate with MolForge

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Related Compounds

1,4-bis[2-(4-hexoxyphenyl)ethynyl]-2-(trifluoromethyl)benzene;1,4-bis[2-(4-octoxyphenyl)ethynyl]-2-(trifluoromethyl)benzene;4-[4-[2-[3-fluoro-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]butyl prop-2-enoate;4-[4-[2-[3-methyl-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]butyl prop-2-enoate
CID 158296764
6-[4-[2-[5-[2-(3,4-dicyanophenyl)ethynyl]thiophen-2-yl]ethynyl]phenoxy]hexyl prop-2-enoate
CID 58721176
6-[4-[2-fluoro-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 134215117
7-[4-[2-[3-ethyl-4-[2-[4-(5-prop-2-enoyloxypentoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]heptyl prop-2-enoate
CID 59872048
6-[4-[2-[4-(6-hydroxyhexoxy)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate
CID 20730901
5-[4-[2-[3-methyl-4-[2-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethynyl]phenyl]ethyl]phenoxy]pentyl prop-2-enoate
CID 134172173
ethane;3-[4-[2-[3-ethyl-4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]propyl prop-2-enoate
CID 172595095
7-[4-(4-cyanophenyl)phenoxy]heptyl prop-2-enoate
CID 67732052
8-[4-(4-cyanophenyl)phenoxy]octyl prop-2-enoate
CID 67732032
[3-chloro-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;3-[4-[2-[4-[2-(4-methoxyphenyl)ethynyl]-2-methylphenyl]ethynyl]phenoxy]propyl prop-2-enoate
CID 163219429
4-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 18942550
6-[4-[4-(4-cyanophenyl)-2-fluorophenyl]phenoxy]hexyl prop-2-enoate
CID 122665030

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[4-[2-(4-chlorophenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate;6-[4-[2-[4-[2-(3,4-dicyanophenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate;6-[4-[2-[4-[2-(3,4-difluorophenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate;6-[4-[2-[4-[2-(4-fluorophenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate?
The IUPAC name of 6-[4-[2-[4-[2-(4-chlorophenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate;6-[4-[2-[4-[2-(3,4-dicyanophenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate;6-[4-[2-[4-[2-(3,4-difluorophenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate;6-[4-[2-[4-[2-(4-fluorophenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate (CID 161479212) is 6-[4-[2-[4-[2-(4-chlorophenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate;6-[4-[2-[4-[2-(3,4-dicyanophenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate;6-[4-[2-[4-[2-(3,4-difluorophenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate;6-[4-[2-[4-[2-(4-fluorophenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate.
What is the SMILES notation for 6-[4-[2-[4-[2-(4-chlorophenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate;6-[4-[2-[4-[2-(3,4-dicyanophenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate;6-[4-[2-[4-[2-(3,4-difluorophenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate;6-[4-[2-[4-[2-(4-fluorophenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate?
The canonical SMILES for 6-[4-[2-[4-[2-(4-chlorophenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate;6-[4-[2-[4-[2-(3,4-dicyanophenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate;6-[4-[2-[4-[2-(3,4-difluorophenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate;6-[4-[2-[4-[2-(4-fluorophenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate is C=CC(=O)OCCCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(C#N)c(C#N)c3)c(C(F)(F)F)c2)cc1.C=CC(=O)OCCCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(Cl)cc3)c(C(F)(F)F)c2)cc1.C=CC(=O)OCCCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(F)c(F)c3)c(C(F)(F)F)c2)cc1.C=CC(=O)OCCCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(F)cc3)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 6-[4-[2-[4-[2-(4-chlorophenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate;6-[4-[2-[4-[2-(3,4-dicyanophenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate;6-[4-[2-[4-[2-(3,4-difluorophenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate;6-[4-[2-[4-[2-(4-fluorophenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate?
The InChIKey is WEDAOVDKUYGXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25F3N2O3.C32H26ClF3O3.C32H25F5O3.C32H26F4O3/c1-2-33(40)42-20-6-4-3-5-19-41-31-17-12-25(13-18-31)7-8-27-10-15-28(32(22-27)34(35,36)37)14-9-26-11-16-29(23-38)30(21-26)24-39;1-2-31(37)39-22-6-4-3-5-21-38-29-19-13-24(14-20-29)7-8-26-10-16-27(30(23-26)32(34,35)36)15-9-25-11-17-28(33)18-12-25;1-2-31(38)40-20-6-4-3-5-19-39-27-16-11-23(12-17-27)7-8-24-9-14-26(28(21-24)32(35,36)37)15-10-25-13-18-29(33)30(34)22-25;1-2-31(37)39-22-6-4-3-5-21-38-29-19-13-24(14-20-29)7-8-26-10-16-27(30(23-26)32(34,35)36)15-9-25-11-17-28(33)18-12-25/h2,10-13,15-18,21-22H,1,3-6,19-20H2;2,10-14,16-20,23H,1,3-6,21-22H2;2,9,11-14,16-18,21-22H,1,3-6,19-20H2;2,10-14,16-20,23H,1,3-6,21-22H2.
What are the key properties of 6-[4-[2-[4-[2-(4-chlorophenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate;6-[4-[2-[4-[2-(3,4-dicyanophenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate;6-[4-[2-[4-[2-(3,4-difluorophenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate;6-[4-[2-[4-[2-(4-fluorophenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate?
6-[4-[2-[4-[2-(4-chlorophenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate;6-[4-[2-[4-[2-(3,4-dicyanophenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate;6-[4-[2-[4-[2-(3,4-difluorophenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate;6-[4-[2-[4-[2-(4-fluorophenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate has a molecular weight of 2204.67 g/mol, XLogP of 29.51, 36 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[4-[2-(4-chlorophenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate;6-[4-[2-[4-[2-(3,4-dicyanophenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate;6-[4-[2-[4-[2-(3,4-difluorophenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate;6-[4-[2-[4-[2-(4-fluorophenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate is sourced from PubChem (CID 161479212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).