methyl 2-[4-[3-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]propyl]phenyl]benzoate

C25H30N2O2 — CID 155557839

IUPACmethyl 2-[4-[3-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]propyl]phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(CCCc2ncc(CC(C)(C)C)[nH]2)cc1
InChIInChI=1S/C25H30N2O2/c1-25(2,3)16-20-17-26-23(27-20)11-7-8-18-12-14-19(15-13-18)21-9-5-6-10-22(21)24(28)29-4/h5-6,9-10,12-15,17H,7-8,11,16H2,1-4H3,(H,26,27)
InChIKeyOFCPMDCIDZQSEX-UHFFFAOYSA-N
MW390.53 g/mol
LogP5.63
Rot. Bonds7

About methyl 2-[4-[3-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]propyl]phenyl]benzoate

methyl 2-[4-[3-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]propyl]phenyl]benzoate (PubChem CID 155557839) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is methyl 2-[4-[3-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]propyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[3-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]propyl]phenyl]benzoate
PubChem CID155557839
Molecular FormulaC25H30N2O2
Molecular Weight390.53 g/mol
Exact Mass390.23
IUPAC Namemethyl 2-[4-[3-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]propyl]phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(CCCc2ncc(CC(C)(C)C)[nH]2)cc1
InChIInChI=1S/C25H30N2O2/c1-25(2,3)16-20-17-26-23(27-20)11-7-8-18-12-14-19(15-13-18)21-9-5-6-10-22(21)24(28)29-4/h5-6,9-10,12-15,17H,7-8,11,16H2,1-4H3,(H,26,27)
InChIKeyOFCPMDCIDZQSEX-UHFFFAOYSA-N
XLogP5.63
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.53
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]propyl]phenyl]benzoate?
The IUPAC name of methyl 2-[4-[3-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]propyl]phenyl]benzoate (CID 155557839) is methyl 2-[4-[3-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]propyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-[4-[3-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]propyl]phenyl]benzoate?
The canonical SMILES for methyl 2-[4-[3-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]propyl]phenyl]benzoate is COC(=O)c1ccccc1-c1ccc(CCCc2ncc(CC(C)(C)C)[nH]2)cc1.
What is the InChIKey of methyl 2-[4-[3-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]propyl]phenyl]benzoate?
The InChIKey is OFCPMDCIDZQSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2/c1-25(2,3)16-20-17-26-23(27-20)11-7-8-18-12-14-19(15-13-18)21-9-5-6-10-22(21)24(28)29-4/h5-6,9-10,12-15,17H,7-8,11,16H2,1-4H3,(H,26,27).
What are the key properties of methyl 2-[4-[3-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]propyl]phenyl]benzoate?
methyl 2-[4-[3-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]propyl]phenyl]benzoate has a molecular weight of 390.53 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]propyl]phenyl]benzoate is sourced from PubChem (CID 155557839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).