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

C32H42N2O3 — CID 19901396

IUPACmethyl 2-[4-[5-(4-dodecylphenyl)pyrimidin-2-yl]phenoxy]propanoate
SMILESCCCCCCCCCCCCc1ccc(-c2cnc(-c3ccc(OC(C)C(=O)OC)cc3)nc2)cc1
InChIInChI=1S/C32H42N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-26-15-17-27(18-16-26)29-23-33-31(34-24-29)28-19-21-30(22-20-28)37-25(2)32(35)36-3/h15-25H,4-14H2,1-3H3
InChIKeyWHGHDHNMPJEPHM-UHFFFAOYSA-N
MW502.70 g/mol
LogP8.21
Rot. Bonds16

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

methyl 2-[4-[5-(4-dodecylphenyl)pyrimidin-2-yl]phenoxy]propanoate (PubChem CID 19901396) has the molecular formula C32H42N2O3 and a molecular weight of 502.70 g/mol. Its IUPAC name is methyl 2-[4-[5-(4-dodecylphenyl)pyrimidin-2-yl]phenoxy]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-[5-(4-dodecylphenyl)pyrimidin-2-yl]phenoxy]propanoate
PubChem CID19901396
Molecular FormulaC32H42N2O3
Molecular Weight502.70 g/mol
Exact Mass502.32
IUPAC Namemethyl 2-[4-[5-(4-dodecylphenyl)pyrimidin-2-yl]phenoxy]propanoate
SMILESCCCCCCCCCCCCc1ccc(-c2cnc(-c3ccc(OC(C)C(=O)OC)cc3)nc2)cc1
InChIInChI=1S/C32H42N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-26-15-17-27(18-16-26)29-23-33-31(34-24-29)28-19-21-30(22-20-28)37-25(2)32(35)36-3/h15-25H,4-14H2,1-3H3
InChIKeyWHGHDHNMPJEPHM-UHFFFAOYSA-N
XLogP8.21
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.70
LogP ≤ 58.21
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-undecylphenyl)pyrimidin-2-yl]phenoxy]propanoate
CID 19901429
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-dodecylphenyl)pyrimidin-2-yl]phenoxy]propanoate?
The IUPAC name of methyl 2-[4-[5-(4-dodecylphenyl)pyrimidin-2-yl]phenoxy]propanoate (CID 19901396) is methyl 2-[4-[5-(4-dodecylphenyl)pyrimidin-2-yl]phenoxy]propanoate.
What is the SMILES notation for methyl 2-[4-[5-(4-dodecylphenyl)pyrimidin-2-yl]phenoxy]propanoate?
The canonical SMILES for methyl 2-[4-[5-(4-dodecylphenyl)pyrimidin-2-yl]phenoxy]propanoate is CCCCCCCCCCCCc1ccc(-c2cnc(-c3ccc(OC(C)C(=O)OC)cc3)nc2)cc1.
What is the InChIKey of methyl 2-[4-[5-(4-dodecylphenyl)pyrimidin-2-yl]phenoxy]propanoate?
The InChIKey is WHGHDHNMPJEPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-26-15-17-27(18-16-26)29-23-33-31(34-24-29)28-19-21-30(22-20-28)37-25(2)32(35)36-3/h15-25H,4-14H2,1-3H3.
What are the key properties of methyl 2-[4-[5-(4-dodecylphenyl)pyrimidin-2-yl]phenoxy]propanoate?
methyl 2-[4-[5-(4-dodecylphenyl)pyrimidin-2-yl]phenoxy]propanoate has a molecular weight of 502.70 g/mol, XLogP of 8.21, 16 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-dodecylphenyl)pyrimidin-2-yl]phenoxy]propanoate is sourced from PubChem (CID 19901396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).