ethyl 2-methyl-3-[4-[2-(4-methyl-2-propylbenzimidazol-1-yl)ethoxy]phenyl]-2-phenoxypropanoate

C31H36N2O4 — CID 45488162

IUPACethyl 2-methyl-3-[4-[2-(4-methyl-2-propylbenzimidazol-1-yl)ethoxy]phenyl]-2-phenoxypropanoate
SMILESCCCc1nc2c(C)cccc2n1CCOc1ccc(CC(C)(Oc2ccccc2)C(=O)OCC)cc1
InChIInChI=1S/C31H36N2O4/c1-5-11-28-32-29-23(3)12-10-15-27(29)33(28)20-21-36-25-18-16-24(17-19-25)22-31(4,30(34)35-6-2)37-26-13-8-7-9-14-26/h7-10,12-19H,5-6,11,20-22H2,1-4H3
InChIKeyJLNDFPWHZBHHAB-UHFFFAOYSA-N
MW500.64 g/mol
LogP6.32
Rot. Bonds12

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

ethyl 2-methyl-3-[4-[2-(4-methyl-2-propylbenzimidazol-1-yl)ethoxy]phenyl]-2-phenoxypropanoate (PubChem CID 45488162) has the molecular formula C31H36N2O4 and a molecular weight of 500.64 g/mol. Its IUPAC name is ethyl 2-methyl-3-[4-[2-(4-methyl-2-propylbenzimidazol-1-yl)ethoxy]phenyl]-2-phenoxypropanoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-[4-[2-(4-methyl-2-propylbenzimidazol-1-yl)ethoxy]phenyl]-2-phenoxypropanoate
PubChem CID45488162
Molecular FormulaC31H36N2O4
Molecular Weight500.64 g/mol
Exact Mass500.27
IUPAC Nameethyl 2-methyl-3-[4-[2-(4-methyl-2-propylbenzimidazol-1-yl)ethoxy]phenyl]-2-phenoxypropanoate
SMILESCCCc1nc2c(C)cccc2n1CCOc1ccc(CC(C)(Oc2ccccc2)C(=O)OCC)cc1
InChIInChI=1S/C31H36N2O4/c1-5-11-28-32-29-23(3)12-10-15-27(29)33(28)20-21-36-25-18-16-24(17-19-25)22-31(4,30(34)35-6-2)37-26-13-8-7-9-14-26/h7-10,12-19H,5-6,11,20-22H2,1-4H3
InChIKeyJLNDFPWHZBHHAB-UHFFFAOYSA-N
XLogP6.32
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-[4-[2-(4-methyl-2-propylbenzimidazol-1-yl)ethoxy]phenyl]-2-phenoxypropanoate?
The IUPAC name of ethyl 2-methyl-3-[4-[2-(4-methyl-2-propylbenzimidazol-1-yl)ethoxy]phenyl]-2-phenoxypropanoate (CID 45488162) is ethyl 2-methyl-3-[4-[2-(4-methyl-2-propylbenzimidazol-1-yl)ethoxy]phenyl]-2-phenoxypropanoate.
What is the SMILES notation for ethyl 2-methyl-3-[4-[2-(4-methyl-2-propylbenzimidazol-1-yl)ethoxy]phenyl]-2-phenoxypropanoate?
The canonical SMILES for ethyl 2-methyl-3-[4-[2-(4-methyl-2-propylbenzimidazol-1-yl)ethoxy]phenyl]-2-phenoxypropanoate is CCCc1nc2c(C)cccc2n1CCOc1ccc(CC(C)(Oc2ccccc2)C(=O)OCC)cc1.
What is the InChIKey of ethyl 2-methyl-3-[4-[2-(4-methyl-2-propylbenzimidazol-1-yl)ethoxy]phenyl]-2-phenoxypropanoate?
The InChIKey is JLNDFPWHZBHHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O4/c1-5-11-28-32-29-23(3)12-10-15-27(29)33(28)20-21-36-25-18-16-24(17-19-25)22-31(4,30(34)35-6-2)37-26-13-8-7-9-14-26/h7-10,12-19H,5-6,11,20-22H2,1-4H3.
What are the key properties of ethyl 2-methyl-3-[4-[2-(4-methyl-2-propylbenzimidazol-1-yl)ethoxy]phenyl]-2-phenoxypropanoate?
ethyl 2-methyl-3-[4-[2-(4-methyl-2-propylbenzimidazol-1-yl)ethoxy]phenyl]-2-phenoxypropanoate has a molecular weight of 500.64 g/mol, XLogP of 6.32, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-[4-[2-(4-methyl-2-propylbenzimidazol-1-yl)ethoxy]phenyl]-2-phenoxypropanoate is sourced from PubChem (CID 45488162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).