[4-[5-(4-decylphenyl)pyrimidin-2-yl]phenyl] 2,6-dimethylheptanoate

C35H48N2O2 — CID 18945846

IUPAC[4-[5-(4-decylphenyl)pyrimidin-2-yl]phenyl] 2,6-dimethylheptanoate
SMILESCCCCCCCCCCc1ccc(-c2cnc(-c3ccc(OC(=O)C(C)CCCC(C)C)cc3)nc2)cc1
InChIInChI=1S/C35H48N2O2/c1-5-6-7-8-9-10-11-12-16-29-17-19-30(20-18-29)32-25-36-34(37-26-32)31-21-23-33(24-22-31)39-35(38)28(4)15-13-14-27(2)3/h17-28H,5-16H2,1-4H3
InChIKeyPQLPUSKAJVWICA-UHFFFAOYSA-N
MW528.78 g/mol
LogP9.86
Rot. Bonds17

About [4-[5-(4-decylphenyl)pyrimidin-2-yl]phenyl] 2,6-dimethylheptanoate

[4-[5-(4-decylphenyl)pyrimidin-2-yl]phenyl] 2,6-dimethylheptanoate (PubChem CID 18945846) has the molecular formula C35H48N2O2 and a molecular weight of 528.78 g/mol. Its IUPAC name is [4-[5-(4-decylphenyl)pyrimidin-2-yl]phenyl] 2,6-dimethylheptanoate.

Molecular Properties

Compound Name[4-[5-(4-decylphenyl)pyrimidin-2-yl]phenyl] 2,6-dimethylheptanoate
PubChem CID18945846
Molecular FormulaC35H48N2O2
Molecular Weight528.78 g/mol
Exact Mass528.37
IUPAC Name[4-[5-(4-decylphenyl)pyrimidin-2-yl]phenyl] 2,6-dimethylheptanoate
SMILESCCCCCCCCCCc1ccc(-c2cnc(-c3ccc(OC(=O)C(C)CCCC(C)C)cc3)nc2)cc1
InChIInChI=1S/C35H48N2O2/c1-5-6-7-8-9-10-11-12-16-29-17-19-30(20-18-29)32-25-36-34(37-26-32)31-21-23-33(24-22-31)39-35(38)28(4)15-13-14-27(2)3/h17-28H,5-16H2,1-4H3
InChIKeyPQLPUSKAJVWICA-UHFFFAOYSA-N
XLogP9.86
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.78
LogP ≤ 59.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-methylhexanoate
CID 15745208
[4-[5-[4-(3-fluorooctoxy)phenyl]pyrimidin-2-yl]phenyl] 2,6-dimethylheptanoate
CID 18945871
[2-(4-octylphenyl)pyrimidin-5-yl] 2-methylbutanoate
CID 19843787
[4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenyl] 3-methylhexanoate
CID 19866276
[4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenyl] 3-methylpentanoate
CID 19866194
ethyl 2-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propanoate
CID 19901425
[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenyl] 7-methylnonanoate
CID 19866198
[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenyl] 6-methylnonanoate
CID 19866265
methyl 2-[4-[5-(4-undecylphenyl)pyrimidin-2-yl]phenoxy]propanoate
CID 19901429
[4-(5-nonylpyrimidin-2-yl)phenyl] 3-butoxy-2-methylpropanoate
CID 19742429
methyl 2-[4-[5-(4-dodecylphenyl)pyrimidin-2-yl]phenoxy]propanoate
CID 19901396
butyl 2-[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenoxy]propanoate
CID 19901415

Frequently Asked Questions

What is the IUPAC name of [4-[5-(4-decylphenyl)pyrimidin-2-yl]phenyl] 2,6-dimethylheptanoate?
The IUPAC name of [4-[5-(4-decylphenyl)pyrimidin-2-yl]phenyl] 2,6-dimethylheptanoate (CID 18945846) is [4-[5-(4-decylphenyl)pyrimidin-2-yl]phenyl] 2,6-dimethylheptanoate.
What is the SMILES notation for [4-[5-(4-decylphenyl)pyrimidin-2-yl]phenyl] 2,6-dimethylheptanoate?
The canonical SMILES for [4-[5-(4-decylphenyl)pyrimidin-2-yl]phenyl] 2,6-dimethylheptanoate is CCCCCCCCCCc1ccc(-c2cnc(-c3ccc(OC(=O)C(C)CCCC(C)C)cc3)nc2)cc1.
What is the InChIKey of [4-[5-(4-decylphenyl)pyrimidin-2-yl]phenyl] 2,6-dimethylheptanoate?
The InChIKey is PQLPUSKAJVWICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N2O2/c1-5-6-7-8-9-10-11-12-16-29-17-19-30(20-18-29)32-25-36-34(37-26-32)31-21-23-33(24-22-31)39-35(38)28(4)15-13-14-27(2)3/h17-28H,5-16H2,1-4H3.
What are the key properties of [4-[5-(4-decylphenyl)pyrimidin-2-yl]phenyl] 2,6-dimethylheptanoate?
[4-[5-(4-decylphenyl)pyrimidin-2-yl]phenyl] 2,6-dimethylheptanoate has a molecular weight of 528.78 g/mol, XLogP of 9.86, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(4-decylphenyl)pyrimidin-2-yl]phenyl] 2,6-dimethylheptanoate is sourced from PubChem (CID 18945846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).