bis[4-(5-undecylpyrimidin-2-yl)phenyl] (3R)-3-methylhexanedioate

C49H68N4O4 — CID 139687508

IUPACbis[4-(5-undecylpyrimidin-2-yl)phenyl] (3R)-3-methylhexanedioate
SMILESCCCCCCCCCCCc1cnc(-c2ccc(OC(=O)CC[C@@H](C)CC(=O)Oc3ccc(-c4ncc(CCCCCCCCCCC)cn4)cc3)cc2)nc1
InChIInChI=1S/C49H68N4O4/c1-4-6-8-10-12-14-16-18-20-22-40-35-50-48(51-36-40)42-25-29-44(30-26-42)56-46(54)33-24-39(3)34-47(55)57-45-31-27-43(28-32-45)49-52-37-41(38-53-49)23-21-19-17-15-13-11-9-7-5-2/h25-32,35-39H,4-24,33-34H2,1-3H3/t39-/m1/s1
InChIKeyHFMINKXHJPKXDY-LDLOPFEMSA-N
MW777.11 g/mol
LogP13.06
Rot. Bonds29

About bis[4-(5-undecylpyrimidin-2-yl)phenyl] (3R)-3-methylhexanedioate

bis[4-(5-undecylpyrimidin-2-yl)phenyl] (3R)-3-methylhexanedioate (PubChem CID 139687508) has the molecular formula C49H68N4O4 and a molecular weight of 777.11 g/mol. Its IUPAC name is bis[4-(5-undecylpyrimidin-2-yl)phenyl] (3R)-3-methylhexanedioate.

Molecular Properties

Compound Namebis[4-(5-undecylpyrimidin-2-yl)phenyl] (3R)-3-methylhexanedioate
PubChem CID139687508
Molecular FormulaC49H68N4O4
Molecular Weight777.11 g/mol
Exact Mass776.52
IUPAC Namebis[4-(5-undecylpyrimidin-2-yl)phenyl] (3R)-3-methylhexanedioate
SMILESCCCCCCCCCCCc1cnc(-c2ccc(OC(=O)CC[C@@H](C)CC(=O)Oc3ccc(-c4ncc(CCCCCCCCCCC)cn4)cc3)cc2)nc1
InChIInChI=1S/C49H68N4O4/c1-4-6-8-10-12-14-16-18-20-22-40-35-50-48(51-36-40)42-25-29-44(30-26-42)56-46(54)33-24-39(3)34-47(55)57-45-31-27-43(28-32-45)49-52-37-41(38-53-49)23-21-19-17-15-13-11-9-7-5-2/h25-32,35-39H,4-24,33-34H2,1-3H3/t39-/m1/s1
InChIKeyHFMINKXHJPKXDY-LDLOPFEMSA-N
XLogP13.06
TPSA104.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.11
LogP ≤ 513.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenyl] 3-methylhexanoate
CID 19866276
[4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenyl] 3-methylpentanoate
CID 19866194
[4-(5-dodecoxypyrimidin-2-yl)phenyl] 4-methylhexanoate
CID 23180791
[4-[2-(4-butylphenyl)pyrimidin-5-yl]phenyl] 4-methylhexanoate
CID 19866302
[4-(5-decylpyrimidin-2-yl)phenyl] 3-pentoxypropanoate
CID 19807814
[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenyl] 7-methylnonanoate
CID 19866198
[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenyl] 6-methylnonanoate
CID 19866265
[4-[4-(5-heptylpyrimidin-2-yl)phenyl]phenyl] (3R)-3-(2-chlorobutoxy)butanoate
CID 70423212
[4-[2-(4-heptoxyphenyl)pyrimidin-5-yl]phenyl] 3-methylpentanoate
CID 19866201
[2-[4-(4-octylphenyl)phenyl]pyrimidin-5-yl] (6R)-6-methyloctanoate
CID 18647361
[4-[5-[(2S)-2-methylbutoxy]pyrimidin-2-yl]phenyl] undecanoate
CID 18611624
[4-(5-heptyl-2-pyridinyl)phenyl] dodecanoate
CID 18954347

Frequently Asked Questions

What is the IUPAC name of bis[4-(5-undecylpyrimidin-2-yl)phenyl] (3R)-3-methylhexanedioate?
The IUPAC name of bis[4-(5-undecylpyrimidin-2-yl)phenyl] (3R)-3-methylhexanedioate (CID 139687508) is bis[4-(5-undecylpyrimidin-2-yl)phenyl] (3R)-3-methylhexanedioate.
What is the SMILES notation for bis[4-(5-undecylpyrimidin-2-yl)phenyl] (3R)-3-methylhexanedioate?
The canonical SMILES for bis[4-(5-undecylpyrimidin-2-yl)phenyl] (3R)-3-methylhexanedioate is CCCCCCCCCCCc1cnc(-c2ccc(OC(=O)CC[C@@H](C)CC(=O)Oc3ccc(-c4ncc(CCCCCCCCCCC)cn4)cc3)cc2)nc1.
What is the InChIKey of bis[4-(5-undecylpyrimidin-2-yl)phenyl] (3R)-3-methylhexanedioate?
The InChIKey is HFMINKXHJPKXDY-LDLOPFEMSA-N. The full InChI is InChI=1S/C49H68N4O4/c1-4-6-8-10-12-14-16-18-20-22-40-35-50-48(51-36-40)42-25-29-44(30-26-42)56-46(54)33-24-39(3)34-47(55)57-45-31-27-43(28-32-45)49-52-37-41(38-53-49)23-21-19-17-15-13-11-9-7-5-2/h25-32,35-39H,4-24,33-34H2,1-3H3/t39-/m1/s1.
What are the key properties of bis[4-(5-undecylpyrimidin-2-yl)phenyl] (3R)-3-methylhexanedioate?
bis[4-(5-undecylpyrimidin-2-yl)phenyl] (3R)-3-methylhexanedioate has a molecular weight of 777.11 g/mol, XLogP of 13.06, 29 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(5-undecylpyrimidin-2-yl)phenyl] (3R)-3-methylhexanedioate is sourced from PubChem (CID 139687508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).