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

C118H144N8O10 — CID 88660622

IUPAC2-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
SMILESCCCCCCCc1cnc(-c2ccc(C(OC(c3ccc(C(=O)OCC(C)CC)cc3)c3ccc(-c4ncc(CCCCCCC)cn4)cc3)c3ccc(C(=O)OCC(C)CC)cc3)cc2)nc1.CCCCCCc1cnc(-c2ccc(C(OC(c3ccc(C(=O)OCC(C)CC)cc3)c3ccc(-c4ncc(CCCCCC)cn4)cc3)c3ccc(C(=O)OCC(C)CC)cc3)cc2)nc1
InChIInChI=1S/C60H74N4O5.C58H70N4O5/c1-7-11-13-15-17-19-45-37-61-57(62-38-45)51-29-21-47(22-30-51)55(49-25-33-53(34-26-49)59(65)67-41-43(5)9-3)69-56(50-27-35-54(36-28-50)60(66)68-42-44(6)10-4)48-23-31-52(32-24-48)58-63-39-46(40-64-58)20-18-16-14-12-8-2;1-7-11-13-15-17-43-35-59-55(60-36-43)49-27-19-45(20-28-49)53(47-23-31-51(32-24-47)57(63)65-39-41(5)9-3)67-54(48-25-33-52(34-26-48)58(64)66-40-42(6)10-4)46-21-29-50(30-22-46)56-61-37-44(38-62-56)18-16-14-12-8-2/h21-40,43-44,55-56H,7-20,41-42H2,1-6H3;19-38,41-42,53-54H,7-18,39-40H2,1-6H3
InChIKeyJAXSYGFCVOGGMM-UHFFFAOYSA-N
MW1834.50 g/mol
LogP29.08
Rot. Bonds54

About 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

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 (PubChem CID 88660622) has the molecular formula C118H144N8O10 and a molecular weight of 1834.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID88660622
Molecular FormulaC118H144N8O10
Molecular Weight1834.50 g/mol
Exact Mass1833.10
IUPAC Name2-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
SMILESCCCCCCCc1cnc(-c2ccc(C(OC(c3ccc(C(=O)OCC(C)CC)cc3)c3ccc(-c4ncc(CCCCCCC)cn4)cc3)c3ccc(C(=O)OCC(C)CC)cc3)cc2)nc1.CCCCCCc1cnc(-c2ccc(C(OC(c3ccc(C(=O)OCC(C)CC)cc3)c3ccc(-c4ncc(CCCCCC)cn4)cc3)c3ccc(C(=O)OCC(C)CC)cc3)cc2)nc1
InChIInChI=1S/C60H74N4O5.C58H70N4O5/c1-7-11-13-15-17-19-45-37-61-57(62-38-45)51-29-21-47(22-30-51)55(49-25-33-53(34-26-49)59(65)67-41-43(5)9-3)69-56(50-27-35-54(36-28-50)60(66)68-42-44(6)10-4)48-23-31-52(32-24-48)58-63-39-46(40-64-58)20-18-16-14-12-8-2;1-7-11-13-15-17-43-35-59-55(60-36-43)49-27-19-45(20-28-49)53(47-23-31-51(32-24-47)57(63)65-39-41(5)9-3)67-54(48-25-33-52(34-26-48)58(64)66-40-42(6)10-4)46-21-29-50(30-22-46)56-61-37-44(38-62-56)18-16-14-12-8-2/h21-40,43-44,55-56H,7-20,41-42H2,1-6H3;19-38,41-42,53-54H,7-18,39-40H2,1-6H3
InChIKeyJAXSYGFCVOGGMM-UHFFFAOYSA-N
XLogP29.08
TPSA226.78 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds54
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001834.50
LogP ≤ 529.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-methylbutyl 4-[[4-(5-decylpyrimidin-2-yl)phenyl]-[[4-(5-decylpyrimidin-2-yl)phenyl]-[4-(2-methylbutoxycarbonyl)phenyl]methoxy]methyl]benzoate
CID 57133961
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
[(2S)-2-fluorooctyl] 4-[5-[2-(4-pentylphenyl)ethyl]pyrimidin-2-yl]benzoate
CID 54114202
[(2R)-2-methylbutyl] 3-[4-(5-dodecylpyrimidin-2-yl)phenyl]prop-2-enoate
CID 54144467
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-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCc1cnc(-c2ccc(C(OC(c3ccc(C(=O)OCC(C)CC)cc3)c3ccc(-c4ncc(CCCCCCC)cn4)cc3)c3ccc(C(=O)OCC(C)CC)cc3)cc2)nc1.CCCCCCc1cnc(-c2ccc(C(OC(c3ccc(C(=O)OCC(C)CC)cc3)c3ccc(-c4ncc(CCCCCC)cn4)cc3)c3ccc(C(=O)OCC(C)CC)cc3)cc2)nc1.
What is the InChIKey of 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?
The InChIKey is JAXSYGFCVOGGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H74N4O5.C58H70N4O5/c1-7-11-13-15-17-19-45-37-61-57(62-38-45)51-29-21-47(22-30-51)55(49-25-33-53(34-26-49)59(65)67-41-43(5)9-3)69-56(50-27-35-54(36-28-50)60(66)68-42-44(6)10-4)48-23-31-52(32-24-48)58-63-39-46(40-64-58)20-18-16-14-12-8-2;1-7-11-13-15-17-43-35-59-55(60-36-43)49-27-19-45(20-28-49)53(47-23-31-51(32-24-47)57(63)65-39-41(5)9-3)67-54(48-25-33-52(34-26-48)58(64)66-40-42(6)10-4)46-21-29-50(30-22-46)56-61-37-44(38-62-56)18-16-14-12-8-2/h21-40,43-44,55-56H,7-20,41-42H2,1-6H3;19-38,41-42,53-54H,7-18,39-40H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 1834.50 g/mol, XLogP of 29.08, 54 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 88660622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).