methyl 2-[4-[5-(4-undecylphenyl)pyrimidin-2-yl]phenoxy]propanoate

C31H40N2O3 — CID 19901429

IUPACmethyl 2-[4-[5-(4-undecylphenyl)pyrimidin-2-yl]phenoxy]propanoate
SMILESCCCCCCCCCCCc1ccc(-c2cnc(-c3ccc(OC(C)C(=O)OC)cc3)nc2)cc1
InChIInChI=1S/C31H40N2O3/c1-4-5-6-7-8-9-10-11-12-13-25-14-16-26(17-15-25)28-22-32-30(33-23-28)27-18-20-29(21-19-27)36-24(2)31(34)35-3/h14-24H,4-13H2,1-3H3
InChIKeyJFKREADGGDMUDX-UHFFFAOYSA-N
MW488.67 g/mol
LogP7.82
Rot. Bonds15

About methyl 2-[4-[5-(4-undecylphenyl)pyrimidin-2-yl]phenoxy]propanoate

methyl 2-[4-[5-(4-undecylphenyl)pyrimidin-2-yl]phenoxy]propanoate (PubChem CID 19901429) has the molecular formula C31H40N2O3 and a molecular weight of 488.67 g/mol. Its IUPAC name is methyl 2-[4-[5-(4-undecylphenyl)pyrimidin-2-yl]phenoxy]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-[5-(4-undecylphenyl)pyrimidin-2-yl]phenoxy]propanoate
PubChem CID19901429
Molecular FormulaC31H40N2O3
Molecular Weight488.67 g/mol
Exact Mass488.30
IUPAC Namemethyl 2-[4-[5-(4-undecylphenyl)pyrimidin-2-yl]phenoxy]propanoate
SMILESCCCCCCCCCCCc1ccc(-c2cnc(-c3ccc(OC(C)C(=O)OC)cc3)nc2)cc1
InChIInChI=1S/C31H40N2O3/c1-4-5-6-7-8-9-10-11-12-13-25-14-16-26(17-15-25)28-22-32-30(33-23-28)27-18-20-29(21-19-27)36-24(2)31(34)35-3/h14-24H,4-13H2,1-3H3
InChIKeyJFKREADGGDMUDX-UHFFFAOYSA-N
XLogP7.82
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.67
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-[5-(4-dodecylphenyl)pyrimidin-2-yl]phenoxy]propanoate
CID 19901396
ethyl 2-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propanoate
CID 19901425
butyl 2-[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenoxy]propanoate
CID 19901415
hexyl 2-[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenoxy]propanoate
CID 19901437
butyl 2-[4-[5-(4-pentylphenyl)pyrimidin-2-yl]phenoxy]propanoate
CID 19901434
2-[4-[5-(4-butylphenyl)pyrimidin-2-yl]phenoxy]propanoic acid
CID 57020190
[4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenyl] 3-methylpentanoate
CID 19866194
[4-[5-(4-decylphenyl)pyrimidin-2-yl]phenyl] 2,6-dimethylheptanoate
CID 18945846
[4-(5-octylpyrimidin-2-yl)phenyl] 4-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxybenzoate
CID 139708450
1-[4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-methylbutanoate
CID 14766686
1-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-pentoxypropanoate
CID 19866113
1-[4-[2-(4-hexylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-propoxypropanoate
CID 19866153

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[5-(4-undecylphenyl)pyrimidin-2-yl]phenoxy]propanoate?
The IUPAC name of methyl 2-[4-[5-(4-undecylphenyl)pyrimidin-2-yl]phenoxy]propanoate (CID 19901429) is methyl 2-[4-[5-(4-undecylphenyl)pyrimidin-2-yl]phenoxy]propanoate.
What is the SMILES notation for methyl 2-[4-[5-(4-undecylphenyl)pyrimidin-2-yl]phenoxy]propanoate?
The canonical SMILES for methyl 2-[4-[5-(4-undecylphenyl)pyrimidin-2-yl]phenoxy]propanoate is CCCCCCCCCCCc1ccc(-c2cnc(-c3ccc(OC(C)C(=O)OC)cc3)nc2)cc1.
What is the InChIKey of methyl 2-[4-[5-(4-undecylphenyl)pyrimidin-2-yl]phenoxy]propanoate?
The InChIKey is JFKREADGGDMUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O3/c1-4-5-6-7-8-9-10-11-12-13-25-14-16-26(17-15-25)28-22-32-30(33-23-28)27-18-20-29(21-19-27)36-24(2)31(34)35-3/h14-24H,4-13H2,1-3H3.
What are the key properties of methyl 2-[4-[5-(4-undecylphenyl)pyrimidin-2-yl]phenoxy]propanoate?
methyl 2-[4-[5-(4-undecylphenyl)pyrimidin-2-yl]phenoxy]propanoate has a molecular weight of 488.67 g/mol, XLogP of 7.82, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[5-(4-undecylphenyl)pyrimidin-2-yl]phenoxy]propanoate is sourced from PubChem (CID 19901429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).