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

C62H76F2O9 — CID 153454756

IUPAC[7-[1,7-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-4,4-difluoroheptyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCC(F)(F)CCCOC(CCCOc1ccc2cc(-c3ccc(CCCCC)cc3CC)c(=O)oc2c1)CCCOc1ccc2cc(-c3ccc(CCCCC)cc3CC)c(=O)oc2c1
InChIInChI=1S/C62H76F2O9/c1-7-11-13-19-44-23-29-53(46(9-3)37-44)55-39-48-25-27-51(41-57(48)72-60(55)66)69-33-15-21-50(68-35-17-31-62(63,64)32-18-36-71-59(65)43(5)6)22-16-34-70-52-28-26-49-40-56(61(67)73-58(49)42-52)54-30-24-45(20-14-12-8-2)38-47(54)10-4/h23-30,37-42,50H,5,7-22,31-36H2,1-4,6H3
InChIKeyLYRNZALVKWNANO-UHFFFAOYSA-N
MW1003.28 g/mol
LogP15.54
Rot. Bonds32

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

[7-[1,7-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-4,4-difluoroheptyl] 2-methylprop-2-enoate (PubChem CID 153454756) has the molecular formula C62H76F2O9 and a molecular weight of 1003.28 g/mol. Its IUPAC name is [7-[1,7-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-4,4-difluoroheptyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[7-[1,7-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-4,4-difluoroheptyl] 2-methylprop-2-enoate
PubChem CID153454756
Molecular FormulaC62H76F2O9
Molecular Weight1003.28 g/mol
Exact Mass1002.55
IUPAC Name[7-[1,7-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-4,4-difluoroheptyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCC(F)(F)CCCOC(CCCOc1ccc2cc(-c3ccc(CCCCC)cc3CC)c(=O)oc2c1)CCCOc1ccc2cc(-c3ccc(CCCCC)cc3CC)c(=O)oc2c1
InChIInChI=1S/C62H76F2O9/c1-7-11-13-19-44-23-29-53(46(9-3)37-44)55-39-48-25-27-51(41-57(48)72-60(55)66)69-33-15-21-50(68-35-17-31-62(63,64)32-18-36-71-59(65)43(5)6)22-16-34-70-52-28-26-49-40-56(61(67)73-58(49)42-52)54-30-24-45(20-14-12-8-2)38-47(54)10-4/h23-30,37-42,50H,5,7-22,31-36H2,1-4,6H3
InChIKeyLYRNZALVKWNANO-UHFFFAOYSA-N
XLogP15.54
TPSA114.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds32
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001003.28
LogP ≤ 515.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

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

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Frequently Asked Questions

What is the IUPAC name of [7-[1,7-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-4,4-difluoroheptyl] 2-methylprop-2-enoate?
The IUPAC name of [7-[1,7-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-4,4-difluoroheptyl] 2-methylprop-2-enoate (CID 153454756) is [7-[1,7-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-4,4-difluoroheptyl] 2-methylprop-2-enoate.
What is the SMILES notation for [7-[1,7-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-4,4-difluoroheptyl] 2-methylprop-2-enoate?
The canonical SMILES for [7-[1,7-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-4,4-difluoroheptyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCCC(F)(F)CCCOC(CCCOc1ccc2cc(-c3ccc(CCCCC)cc3CC)c(=O)oc2c1)CCCOc1ccc2cc(-c3ccc(CCCCC)cc3CC)c(=O)oc2c1.
What is the InChIKey of [7-[1,7-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-4,4-difluoroheptyl] 2-methylprop-2-enoate?
The InChIKey is LYRNZALVKWNANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H76F2O9/c1-7-11-13-19-44-23-29-53(46(9-3)37-44)55-39-48-25-27-51(41-57(48)72-60(55)66)69-33-15-21-50(68-35-17-31-62(63,64)32-18-36-71-59(65)43(5)6)22-16-34-70-52-28-26-49-40-56(61(67)73-58(49)42-52)54-30-24-45(20-14-12-8-2)38-47(54)10-4/h23-30,37-42,50H,5,7-22,31-36H2,1-4,6H3.
What are the key properties of [7-[1,7-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-4,4-difluoroheptyl] 2-methylprop-2-enoate?
[7-[1,7-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-4,4-difluoroheptyl] 2-methylprop-2-enoate has a molecular weight of 1003.28 g/mol, XLogP of 15.54, 32 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[1,7-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-4,4-difluoroheptyl] 2-methylprop-2-enoate is sourced from PubChem (CID 153454756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).