[3-[[3-[1,7-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate

C62H72F6O11 — CID 153454786

IUPAC[3-[[3-[1,7-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(F)(F)OC(F)(F)OC(F)(F)CCOC(CCCOc1ccc2cc(-c3ccc(CCCCC)cc3CC)c(=O)oc2c1)CCCOc1ccc2cc(-c3ccc(CCCCC)cc3CC)c(=O)oc2c1
InChIInChI=1S/C62H72F6O11/c1-7-11-13-17-42-21-27-51(44(9-3)35-42)53-37-46-23-25-49(39-55(46)76-58(53)70)72-31-15-19-48(74-33-29-60(63,64)78-62(67,68)79-61(65,66)30-34-75-57(69)41(5)6)20-16-32-73-50-26-24-47-38-54(59(71)77-56(47)40-50)52-28-22-43(18-14-12-8-2)36-45(52)10-4/h21-28,35-40,48H,5,7-20,29-34H2,1-4,6H3
InChIKeyUSPSCUCZXRTYDA-UHFFFAOYSA-N
MW1107.23 g/mol
LogP15.90
Rot. Bonds34

About [3-[[3-[1,7-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate

[3-[[3-[1,7-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate (PubChem CID 153454786) has the molecular formula C62H72F6O11 and a molecular weight of 1107.23 g/mol. Its IUPAC name is [3-[[3-[1,7-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[[3-[1,7-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate
PubChem CID153454786
Molecular FormulaC62H72F6O11
Molecular Weight1107.23 g/mol
Exact Mass1106.50
IUPAC Name[3-[[3-[1,7-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(F)(F)OC(F)(F)OC(F)(F)CCOC(CCCOc1ccc2cc(-c3ccc(CCCCC)cc3CC)c(=O)oc2c1)CCCOc1ccc2cc(-c3ccc(CCCCC)cc3CC)c(=O)oc2c1
InChIInChI=1S/C62H72F6O11/c1-7-11-13-17-42-21-27-51(44(9-3)35-42)53-37-46-23-25-49(39-55(46)76-58(53)70)72-31-15-19-48(74-33-29-60(63,64)78-62(67,68)79-61(65,66)30-34-75-57(69)41(5)6)20-16-32-73-50-26-24-47-38-54(59(71)77-56(47)40-50)52-28-22-43(18-14-12-8-2)36-45(52)10-4/h21-28,35-40,48H,5,7-20,29-34H2,1-4,6H3
InChIKeyUSPSCUCZXRTYDA-UHFFFAOYSA-N
XLogP15.90
TPSA132.87 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds34
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001107.23
LogP ≤ 515.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [3-[[3-[1,7-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

[3,3,4,4,5,5,6,6-octafluoro-8-[3-(2-methyl-4-pentylphenyl)-2-oxochromen-7-yl]oxyoctyl] 2-methylprop-2-enoate
CID 162061589
[3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxyoctyl] 2-methylprop-2-enoate
CID 153306075
[7-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-4,4-difluoroheptyl] 2-methylprop-2-enoate
CID 146390592
1,5-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]pentan-3-yloxymethyl prop-2-enoate
CID 153454794
12-[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxydodecyl prop-2-enoate
CID 162487863
[3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate
CID 153306152
[5-[1,7-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate
CID 153454792
[3-[[1,1-difluoro-3-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate
CID 155262587
[4,4,4-trifluoro-2-[[3-(2-methoxy-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]butyl] 2-methylprop-2-enoate
CID 153306106
1,3-bis[[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-6-yl]oxy]propan-2-yloxymethyl 2-methylprop-2-enoate
CID 153454849
[3-[[1,1-difluoro-3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]propoxy]-difluoromethoxy]-3,3-difluoropropyl] 2,3-diaminopropanoate
CID 162608853
[3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxyoctyl] prop-2-enoate
CID 153306097

Frequently Asked Questions

What is the IUPAC name of [3-[[3-[1,7-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[[3-[1,7-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate (CID 153454786) is [3-[[3-[1,7-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[[3-[1,7-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[[3-[1,7-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCC(F)(F)OC(F)(F)OC(F)(F)CCOC(CCCOc1ccc2cc(-c3ccc(CCCCC)cc3CC)c(=O)oc2c1)CCCOc1ccc2cc(-c3ccc(CCCCC)cc3CC)c(=O)oc2c1.
What is the InChIKey of [3-[[3-[1,7-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate?
The InChIKey is USPSCUCZXRTYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H72F6O11/c1-7-11-13-17-42-21-27-51(44(9-3)35-42)53-37-46-23-25-49(39-55(46)76-58(53)70)72-31-15-19-48(74-33-29-60(63,64)78-62(67,68)79-61(65,66)30-34-75-57(69)41(5)6)20-16-32-73-50-26-24-47-38-54(59(71)77-56(47)40-50)52-28-22-43(18-14-12-8-2)36-45(52)10-4/h21-28,35-40,48H,5,7-20,29-34H2,1-4,6H3.
What are the key properties of [3-[[3-[1,7-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate?
[3-[[3-[1,7-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate has a molecular weight of 1107.23 g/mol, XLogP of 15.90, 34 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-[1,7-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 153454786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).