ethyl 2,2-dimethyl-3-[4-[2-(4-methyl-2-propylbenzimidazol-1-yl)ethoxy]phenyl]propanoate

C26H34N2O3 — CID 45488161

IUPACethyl 2,2-dimethyl-3-[4-[2-(4-methyl-2-propylbenzimidazol-1-yl)ethoxy]phenyl]propanoate
SMILESCCCc1nc2c(C)cccc2n1CCOc1ccc(CC(C)(C)C(=O)OCC)cc1
InChIInChI=1S/C26H34N2O3/c1-6-9-23-27-24-19(3)10-8-11-22(24)28(23)16-17-31-21-14-12-20(13-15-21)18-26(4,5)25(29)30-7-2/h8,10-15H,6-7,9,16-18H2,1-5H3
InChIKeyRHOXCIRSLNCATM-UHFFFAOYSA-N
MW422.57 g/mol
LogP5.51
Rot. Bonds10

About ethyl 2,2-dimethyl-3-[4-[2-(4-methyl-2-propylbenzimidazol-1-yl)ethoxy]phenyl]propanoate

ethyl 2,2-dimethyl-3-[4-[2-(4-methyl-2-propylbenzimidazol-1-yl)ethoxy]phenyl]propanoate (PubChem CID 45488161) has the molecular formula C26H34N2O3 and a molecular weight of 422.57 g/mol. Its IUPAC name is ethyl 2,2-dimethyl-3-[4-[2-(4-methyl-2-propylbenzimidazol-1-yl)ethoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2,2-dimethyl-3-[4-[2-(4-methyl-2-propylbenzimidazol-1-yl)ethoxy]phenyl]propanoate
PubChem CID45488161
Molecular FormulaC26H34N2O3
Molecular Weight422.57 g/mol
Exact Mass422.26
IUPAC Nameethyl 2,2-dimethyl-3-[4-[2-(4-methyl-2-propylbenzimidazol-1-yl)ethoxy]phenyl]propanoate
SMILESCCCc1nc2c(C)cccc2n1CCOc1ccc(CC(C)(C)C(=O)OCC)cc1
InChIInChI=1S/C26H34N2O3/c1-6-9-23-27-24-19(3)10-8-11-22(24)28(23)16-17-31-21-14-12-20(13-15-21)18-26(4,5)25(29)30-7-2/h8,10-15H,6-7,9,16-18H2,1-5H3
InChIKeyRHOXCIRSLNCATM-UHFFFAOYSA-N
XLogP5.51
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dimethyl-3-[4-[2-(4-methyl-2-propylbenzimidazol-1-yl)ethoxy]phenyl]propanoate?
The IUPAC name of ethyl 2,2-dimethyl-3-[4-[2-(4-methyl-2-propylbenzimidazol-1-yl)ethoxy]phenyl]propanoate (CID 45488161) is ethyl 2,2-dimethyl-3-[4-[2-(4-methyl-2-propylbenzimidazol-1-yl)ethoxy]phenyl]propanoate.
What is the SMILES notation for ethyl 2,2-dimethyl-3-[4-[2-(4-methyl-2-propylbenzimidazol-1-yl)ethoxy]phenyl]propanoate?
The canonical SMILES for ethyl 2,2-dimethyl-3-[4-[2-(4-methyl-2-propylbenzimidazol-1-yl)ethoxy]phenyl]propanoate is CCCc1nc2c(C)cccc2n1CCOc1ccc(CC(C)(C)C(=O)OCC)cc1.
What is the InChIKey of ethyl 2,2-dimethyl-3-[4-[2-(4-methyl-2-propylbenzimidazol-1-yl)ethoxy]phenyl]propanoate?
The InChIKey is RHOXCIRSLNCATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O3/c1-6-9-23-27-24-19(3)10-8-11-22(24)28(23)16-17-31-21-14-12-20(13-15-21)18-26(4,5)25(29)30-7-2/h8,10-15H,6-7,9,16-18H2,1-5H3.
What are the key properties of ethyl 2,2-dimethyl-3-[4-[2-(4-methyl-2-propylbenzimidazol-1-yl)ethoxy]phenyl]propanoate?
ethyl 2,2-dimethyl-3-[4-[2-(4-methyl-2-propylbenzimidazol-1-yl)ethoxy]phenyl]propanoate has a molecular weight of 422.57 g/mol, XLogP of 5.51, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dimethyl-3-[4-[2-(4-methyl-2-propylbenzimidazol-1-yl)ethoxy]phenyl]propanoate is sourced from PubChem (CID 45488161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).