2-methylbutyl 4-[[4-(5-decylpyrimidin-2-yl)phenyl]-[[4-(5-decylpyrimidin-2-yl)phenyl]-[4-(2-methylbutoxycarbonyl)phenyl]methoxy]methyl]benzoate

C66H86N4O5 — CID 57133961

IUPAC2-methylbutyl 4-[[4-(5-decylpyrimidin-2-yl)phenyl]-[[4-(5-decylpyrimidin-2-yl)phenyl]-[4-(2-methylbutoxycarbonyl)phenyl]methoxy]methyl]benzoate
SMILESCCCCCCCCCCc1cnc(-c2ccc(C(OC(c3ccc(C(=O)OCC(C)CC)cc3)c3ccc(-c4ncc(CCCCCCCCCC)cn4)cc3)c3ccc(C(=O)OCC(C)CC)cc3)cc2)nc1
InChIInChI=1S/C66H86N4O5/c1-7-11-13-15-17-19-21-23-25-51-43-67-63(68-44-51)57-35-27-53(28-36-57)61(55-31-39-59(40-32-55)65(71)73-47-49(5)9-3)75-62(56-33-41-60(42-34-56)66(72)74-48-50(6)10-4)54-29-37-58(38-30-54)64-69-45-52(46-70-64)26-24-22-20-18-16-14-12-8-2/h27-46,49-50,61-62H,7-26,47-48H2,1-6H3
InChIKeyXBKPFYLCZAYPCZ-UHFFFAOYSA-N
MW1015.44 g/mol
LogP17.27
Rot. Bonds34

About 2-methylbutyl 4-[[4-(5-decylpyrimidin-2-yl)phenyl]-[[4-(5-decylpyrimidin-2-yl)phenyl]-[4-(2-methylbutoxycarbonyl)phenyl]methoxy]methyl]benzoate

2-methylbutyl 4-[[4-(5-decylpyrimidin-2-yl)phenyl]-[[4-(5-decylpyrimidin-2-yl)phenyl]-[4-(2-methylbutoxycarbonyl)phenyl]methoxy]methyl]benzoate (PubChem CID 57133961) has the molecular formula C66H86N4O5 and a molecular weight of 1015.44 g/mol. Its IUPAC name is 2-methylbutyl 4-[[4-(5-decylpyrimidin-2-yl)phenyl]-[[4-(5-decylpyrimidin-2-yl)phenyl]-[4-(2-methylbutoxycarbonyl)phenyl]methoxy]methyl]benzoate.

Molecular Properties

Compound Name2-methylbutyl 4-[[4-(5-decylpyrimidin-2-yl)phenyl]-[[4-(5-decylpyrimidin-2-yl)phenyl]-[4-(2-methylbutoxycarbonyl)phenyl]methoxy]methyl]benzoate
PubChem CID57133961
Molecular FormulaC66H86N4O5
Molecular Weight1015.44 g/mol
Exact Mass1014.66
IUPAC Name2-methylbutyl 4-[[4-(5-decylpyrimidin-2-yl)phenyl]-[[4-(5-decylpyrimidin-2-yl)phenyl]-[4-(2-methylbutoxycarbonyl)phenyl]methoxy]methyl]benzoate
SMILESCCCCCCCCCCc1cnc(-c2ccc(C(OC(c3ccc(C(=O)OCC(C)CC)cc3)c3ccc(-c4ncc(CCCCCCCCCC)cn4)cc3)c3ccc(C(=O)OCC(C)CC)cc3)cc2)nc1
InChIInChI=1S/C66H86N4O5/c1-7-11-13-15-17-19-21-23-25-51-43-67-63(68-44-51)57-35-27-53(28-36-57)61(55-31-39-59(40-32-55)65(71)73-47-49(5)9-3)75-62(56-33-41-60(42-34-56)66(72)74-48-50(6)10-4)54-29-37-58(38-30-54)64-69-45-52(46-70-64)26-24-22-20-18-16-14-12-8-2/h27-46,49-50,61-62H,7-26,47-48H2,1-6H3
InChIKeyXBKPFYLCZAYPCZ-UHFFFAOYSA-N
XLogP17.27
TPSA113.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds34
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001015.44
LogP ≤ 517.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methylbutyl 4-[[4-(5-heptylpyrimidin-2-yl)phenyl]-[[4-(5-heptylpyrimidin-2-yl)phenyl]-[4-(2-methylbutoxycarbonyl)phenyl]methoxy]methyl]benzoate;2-methylbutyl 4-[[4-(5-hexylpyrimidin-2-yl)phenyl]-[[4-(5-hexylpyrimidin-2-yl)phenyl]-[4-(2-methylbutoxycarbonyl)phenyl]methoxy]methyl]benzoate
CID 88660622
2-[4-[[4-(2-methylbutoxy)phenyl]-[[4-(2-methylbutoxy)phenyl]-[4-(5-nonylpyrimidin-2-yl)phenyl]methoxy]methyl]phenyl]-5-nonylpyrimidine
CID 88523237
2-methylbutyl 4-(5-octyl-2-pyridinyl)benzoate
CID 14070042
2-methylbutyl 3-[4-(5-hexylpyrimidin-2-yl)phenyl]-2-methylpropanoate
CID 139882337
2-methylbutyl 4-(4-octylphenyl)benzoate
CID 2851943
octyl 4-(5-octylpyrimidin-2-yl)benzoate
CID 139479974
[4-[(2S)-2-methylbutyl]phenyl] 4-(5-octylpyrimidin-2-yl)benzoate
CID 18632537
[(2R)-2-methylbutyl] 3-[4-(5-dodecylpyrimidin-2-yl)phenyl]prop-2-enoate
CID 54144467
[(2S)-2-fluorooctyl] 4-[5-[2-(4-pentylphenyl)ethyl]pyrimidin-2-yl]benzoate
CID 54114202
2-methylbutyl 2-(4-octoxyphenyl)pyrimidine-5-carboxylate
CID 20667892
[(2R)-2-methylbutyl] 3-[4-(5-pentylpyrimidin-2-yl)phenyl]prop-2-enoate
CID 54224519
[4-[4-(2-methylbutoxycarbonyl)phenyl]phenyl] 4-heptadecylbenzoate
CID 54088014

Frequently Asked Questions

What is the IUPAC name of 2-methylbutyl 4-[[4-(5-decylpyrimidin-2-yl)phenyl]-[[4-(5-decylpyrimidin-2-yl)phenyl]-[4-(2-methylbutoxycarbonyl)phenyl]methoxy]methyl]benzoate?
The IUPAC name of 2-methylbutyl 4-[[4-(5-decylpyrimidin-2-yl)phenyl]-[[4-(5-decylpyrimidin-2-yl)phenyl]-[4-(2-methylbutoxycarbonyl)phenyl]methoxy]methyl]benzoate (CID 57133961) is 2-methylbutyl 4-[[4-(5-decylpyrimidin-2-yl)phenyl]-[[4-(5-decylpyrimidin-2-yl)phenyl]-[4-(2-methylbutoxycarbonyl)phenyl]methoxy]methyl]benzoate.
What is the SMILES notation for 2-methylbutyl 4-[[4-(5-decylpyrimidin-2-yl)phenyl]-[[4-(5-decylpyrimidin-2-yl)phenyl]-[4-(2-methylbutoxycarbonyl)phenyl]methoxy]methyl]benzoate?
The canonical SMILES for 2-methylbutyl 4-[[4-(5-decylpyrimidin-2-yl)phenyl]-[[4-(5-decylpyrimidin-2-yl)phenyl]-[4-(2-methylbutoxycarbonyl)phenyl]methoxy]methyl]benzoate is CCCCCCCCCCc1cnc(-c2ccc(C(OC(c3ccc(C(=O)OCC(C)CC)cc3)c3ccc(-c4ncc(CCCCCCCCCC)cn4)cc3)c3ccc(C(=O)OCC(C)CC)cc3)cc2)nc1.
What is the InChIKey of 2-methylbutyl 4-[[4-(5-decylpyrimidin-2-yl)phenyl]-[[4-(5-decylpyrimidin-2-yl)phenyl]-[4-(2-methylbutoxycarbonyl)phenyl]methoxy]methyl]benzoate?
The InChIKey is XBKPFYLCZAYPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H86N4O5/c1-7-11-13-15-17-19-21-23-25-51-43-67-63(68-44-51)57-35-27-53(28-36-57)61(55-31-39-59(40-32-55)65(71)73-47-49(5)9-3)75-62(56-33-41-60(42-34-56)66(72)74-48-50(6)10-4)54-29-37-58(38-30-54)64-69-45-52(46-70-64)26-24-22-20-18-16-14-12-8-2/h27-46,49-50,61-62H,7-26,47-48H2,1-6H3.
What are the key properties of 2-methylbutyl 4-[[4-(5-decylpyrimidin-2-yl)phenyl]-[[4-(5-decylpyrimidin-2-yl)phenyl]-[4-(2-methylbutoxycarbonyl)phenyl]methoxy]methyl]benzoate?
2-methylbutyl 4-[[4-(5-decylpyrimidin-2-yl)phenyl]-[[4-(5-decylpyrimidin-2-yl)phenyl]-[4-(2-methylbutoxycarbonyl)phenyl]methoxy]methyl]benzoate has a molecular weight of 1015.44 g/mol, XLogP of 17.27, 34 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutyl 4-[[4-(5-decylpyrimidin-2-yl)phenyl]-[[4-(5-decylpyrimidin-2-yl)phenyl]-[4-(2-methylbutoxycarbonyl)phenyl]methoxy]methyl]benzoate is sourced from PubChem (CID 57133961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).