methyl 4-[2,2-dimethyl-1-[4-(1-pyrimidin-2-ylpropoxy)phenyl]propyl]benzoate

C26H30N2O3 — CID 59416637

IUPACmethyl 4-[2,2-dimethyl-1-[4-(1-pyrimidin-2-ylpropoxy)phenyl]propyl]benzoate
SMILESCCC(Oc1ccc(C(c2ccc(C(=O)OC)cc2)C(C)(C)C)cc1)c1ncccn1
InChIInChI=1S/C26H30N2O3/c1-6-22(24-27-16-7-17-28-24)31-21-14-12-19(13-15-21)23(26(2,3)4)18-8-10-20(11-9-18)25(29)30-5/h7-17,22-23H,6H2,1-5H3
InChIKeyFPSGJPXMRDPFCR-UHFFFAOYSA-N
MW418.54 g/mol
LogP5.97
Rot. Bonds7

About methyl 4-[2,2-dimethyl-1-[4-(1-pyrimidin-2-ylpropoxy)phenyl]propyl]benzoate

methyl 4-[2,2-dimethyl-1-[4-(1-pyrimidin-2-ylpropoxy)phenyl]propyl]benzoate (PubChem CID 59416637) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is methyl 4-[2,2-dimethyl-1-[4-(1-pyrimidin-2-ylpropoxy)phenyl]propyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2,2-dimethyl-1-[4-(1-pyrimidin-2-ylpropoxy)phenyl]propyl]benzoate
PubChem CID59416637
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Namemethyl 4-[2,2-dimethyl-1-[4-(1-pyrimidin-2-ylpropoxy)phenyl]propyl]benzoate
SMILESCCC(Oc1ccc(C(c2ccc(C(=O)OC)cc2)C(C)(C)C)cc1)c1ncccn1
InChIInChI=1S/C26H30N2O3/c1-6-22(24-27-16-7-17-28-24)31-21-14-12-19(13-15-21)23(26(2,3)4)18-8-10-20(11-9-18)25(29)30-5/h7-17,22-23H,6H2,1-5H3
InChIKeyFPSGJPXMRDPFCR-UHFFFAOYSA-N
XLogP5.97
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[2,2-dimethyl-1-[4-(1-pyrimidin-2-ylpropoxy)phenyl]propyl]benzoate with MolForge

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Related Compounds

methyl 4-(2,2-dimethyl-1-pyridin-4-ylpropyl)benzoate
CID 134080804
bis(carbon dioxide);bis(2-[1-[4-[2,2-dimethyl-1-(4-methylphenyl)propyl]phenoxy]propyl]pyridine)
CID 161319246
methyl 4-(2,2-dimethyl-1-pyrazin-2-ylpropyl)benzoate
CID 134080788
methyl 4-(1-cyanopropoxy)benzoate
CID 65019391
methyl 4-(1-pyridin-2-ylethoxy)benzoate
CID 68727423
methyl 4-(2,2,5,5-tetramethylhexan-3-yl)benzoate
CID 71131717
2-(4-methoxycarbonylphenyl)-3,3-dimethylbutanoic acid
CID 67204122
methyl 4-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]benzoate
CID 132514950
methyl 4-(2-methylbutoxy)benzoate
CID 18342003
methyl 4-[(1R)-1-phenylethoxy]benzoate
CID 163226081
4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]-N-(1,3-thiazol-2-yl)benzamide
CID 87464231
methyl 4-(2-methylbutan-2-yloxy)benzoate
CID 71046237

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2,2-dimethyl-1-[4-(1-pyrimidin-2-ylpropoxy)phenyl]propyl]benzoate?
The IUPAC name of methyl 4-[2,2-dimethyl-1-[4-(1-pyrimidin-2-ylpropoxy)phenyl]propyl]benzoate (CID 59416637) is methyl 4-[2,2-dimethyl-1-[4-(1-pyrimidin-2-ylpropoxy)phenyl]propyl]benzoate.
What is the SMILES notation for methyl 4-[2,2-dimethyl-1-[4-(1-pyrimidin-2-ylpropoxy)phenyl]propyl]benzoate?
The canonical SMILES for methyl 4-[2,2-dimethyl-1-[4-(1-pyrimidin-2-ylpropoxy)phenyl]propyl]benzoate is CCC(Oc1ccc(C(c2ccc(C(=O)OC)cc2)C(C)(C)C)cc1)c1ncccn1.
What is the InChIKey of methyl 4-[2,2-dimethyl-1-[4-(1-pyrimidin-2-ylpropoxy)phenyl]propyl]benzoate?
The InChIKey is FPSGJPXMRDPFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-6-22(24-27-16-7-17-28-24)31-21-14-12-19(13-15-21)23(26(2,3)4)18-8-10-20(11-9-18)25(29)30-5/h7-17,22-23H,6H2,1-5H3.
What are the key properties of methyl 4-[2,2-dimethyl-1-[4-(1-pyrimidin-2-ylpropoxy)phenyl]propyl]benzoate?
methyl 4-[2,2-dimethyl-1-[4-(1-pyrimidin-2-ylpropoxy)phenyl]propyl]benzoate has a molecular weight of 418.54 g/mol, XLogP of 5.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2,2-dimethyl-1-[4-(1-pyrimidin-2-ylpropoxy)phenyl]propyl]benzoate is sourced from PubChem (CID 59416637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).