[3-[1,3-bis[[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxy]propan-2-yloxy]-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate

C55H53F9O11 — CID 153454769

IUPAC[3-[1,3-bis[[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxy]propan-2-yloxy]-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCC(OC(COc2ccc3cc(-c4ccc(CCCCC)cc4OC(F)(F)F)c(=O)oc3c2)COc2ccc3cc(-c4ccc(CCCCC)cc4OC(F)(F)F)c(=O)oc3c2)C1C(F)(F)F
InChIInChI=1S/C55H53F9O11/c1-5-7-9-11-32-13-19-39(47(23-32)74-54(59,60)61)41-25-34-15-17-36(27-45(34)72-51(41)66)68-29-38(70-43-21-22-44(49(43)53(56,57)58)71-50(65)31(3)4)30-69-37-18-16-35-26-42(52(67)73-46(35)28-37)40-20-14-33(12-10-8-6-2)24-48(40)75-55(62,63)64/h13-20,23-28,38,43-44,49H,3,5-12,21-22,29-30H2,1-2,4H3
InChIKeyCMAXGZBMLSMLND-UHFFFAOYSA-N
MW1061.00 g/mol
LogP14.17
Rot. Bonds22

About [3-[1,3-bis[[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxy]propan-2-yloxy]-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate

[3-[1,3-bis[[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxy]propan-2-yloxy]-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate (PubChem CID 153454769) has the molecular formula C55H53F9O11 and a molecular weight of 1061.00 g/mol. Its IUPAC name is [3-[1,3-bis[[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxy]propan-2-yloxy]-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[1,3-bis[[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxy]propan-2-yloxy]-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate
PubChem CID153454769
Molecular FormulaC55H53F9O11
Molecular Weight1061.00 g/mol
Exact Mass1060.34
IUPAC Name[3-[1,3-bis[[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxy]propan-2-yloxy]-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCC(OC(COc2ccc3cc(-c4ccc(CCCCC)cc4OC(F)(F)F)c(=O)oc3c2)COc2ccc3cc(-c4ccc(CCCCC)cc4OC(F)(F)F)c(=O)oc3c2)C1C(F)(F)F
InChIInChI=1S/C55H53F9O11/c1-5-7-9-11-32-13-19-39(47(23-32)74-54(59,60)61)41-25-34-15-17-36(27-45(34)72-51(41)66)68-29-38(70-43-21-22-44(49(43)53(56,57)58)71-50(65)31(3)4)30-69-37-18-16-35-26-42(52(67)73-46(35)28-37)40-20-14-33(12-10-8-6-2)24-48(40)75-55(62,63)64/h13-20,23-28,38,43-44,49H,3,5-12,21-22,29-30H2,1-2,4H3
InChIKeyCMAXGZBMLSMLND-UHFFFAOYSA-N
XLogP14.17
TPSA132.87 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001061.00
LogP ≤ 514.17
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3-[1,3-bis[[3-[4-methyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxy]propan-2-yloxy]-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate
CID 146412062
[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
[3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxy-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate
CID 155262421
[4,4,4-trifluoro-2-[[3-(2-methoxy-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]butyl] 2-methylprop-2-enoate
CID 153306106
[2-hydroxy-3-[2-[2-hydroxy-3-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxy]propoxy]ethoxy]propyl] 2-methylprop-2-enoate
CID 155005032
[3,3,3-trifluoro-2-[[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxymethyl]propyl] 2-methylprop-2-enoate
CID 155262358
[3,3,3-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxymethyl]propyl] 2-methylprop-2-enoate
CID 146390674
[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
[2,4-dimethyl-4-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxy]pentan-2-yl] 2-methylprop-2-enoate
CID 166777161
1,3-bis[[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-6-yl]oxy]propan-2-yloxymethyl 2-methylprop-2-enoate
CID 153454849
7-(3,4-difluoro-6-triethoxysilylhexoxy)-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-2-one
CID 153305956
[3-[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy-2-(trifluoromethyl)cyclopentyl] 1,2,3,3-tetramethylaziridine-2-carboxylate
CID 155262654

Frequently Asked Questions

What is the IUPAC name of [3-[1,3-bis[[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxy]propan-2-yloxy]-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[1,3-bis[[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxy]propan-2-yloxy]-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate (CID 153454769) is [3-[1,3-bis[[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxy]propan-2-yloxy]-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[1,3-bis[[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxy]propan-2-yloxy]-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[1,3-bis[[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxy]propan-2-yloxy]-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CCC(OC(COc2ccc3cc(-c4ccc(CCCCC)cc4OC(F)(F)F)c(=O)oc3c2)COc2ccc3cc(-c4ccc(CCCCC)cc4OC(F)(F)F)c(=O)oc3c2)C1C(F)(F)F.
What is the InChIKey of [3-[1,3-bis[[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxy]propan-2-yloxy]-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate?
The InChIKey is CMAXGZBMLSMLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H53F9O11/c1-5-7-9-11-32-13-19-39(47(23-32)74-54(59,60)61)41-25-34-15-17-36(27-45(34)72-51(41)66)68-29-38(70-43-21-22-44(49(43)53(56,57)58)71-50(65)31(3)4)30-69-37-18-16-35-26-42(52(67)73-46(35)28-37)40-20-14-33(12-10-8-6-2)24-48(40)75-55(62,63)64/h13-20,23-28,38,43-44,49H,3,5-12,21-22,29-30H2,1-2,4H3.
What are the key properties of [3-[1,3-bis[[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxy]propan-2-yloxy]-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate?
[3-[1,3-bis[[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxy]propan-2-yloxy]-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate has a molecular weight of 1061.00 g/mol, XLogP of 14.17, 22 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1,3-bis[[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxy]propan-2-yloxy]-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate is sourced from PubChem (CID 153454769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).