ethyl 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-(3-phenylprop-2-enoxy)phenyl]propanoate

C30H32N2O5 — CID 139988145

About ethyl 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-(3-phenylprop-2-enoxy)phenyl]propanoate

ethyl 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-(3-phenylprop-2-enoxy)phenyl]propanoate (PubChem CID 139988145) has the molecular formula C30H32N2O5 and a molecular weight of 500.60 g/mol. Its IUPAC name is ethyl 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-(3-phenylprop-2-enoxy)phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-(3-phenylprop-2-enoxy)phenyl]propanoate
• PubChem CID: 139988145
• Molecular Formula: C30H32N2O5
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.23
• IUPAC Name: ethyl 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-(3-phenylprop-2-enoxy)phenyl]propanoate
• SMILES: CCOC(=O)CCc1ccc(OCc2nc3ccc(OC)cc3n2C)cc1OCC=Cc1ccccc1
• InChI: InChI=1S/C30H32N2O5/c1-4-35-30(33)17-13-23-12-14-25(20-28(23)36-18-8-11-22-9-6-5-7-10-22)37-21-29-31-26-16-15-24(34-3)19-27(26)32(29)2/h5-12,14-16,19-20H,4,13,17-18,21H2,1-3H3
• InChIKey: OBKYXTWFGQRLHY-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 71.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-(3-phenylprop-2-enoxy)phenyl]propanoate?

The IUPAC name of ethyl 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-(3-phenylprop-2-enoxy)phenyl]propanoate (CID 139988145) is ethyl 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-(3-phenylprop-2-enoxy)phenyl]propanoate.

What is the SMILES notation for ethyl 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-(3-phenylprop-2-enoxy)phenyl]propanoate?

The canonical SMILES for ethyl 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-(3-phenylprop-2-enoxy)phenyl]propanoate is CCOC(=O)CCc1ccc(OCc2nc3ccc(OC)cc3n2C)cc1OCC=Cc1ccccc1.

What is the InChIKey of ethyl 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-(3-phenylprop-2-enoxy)phenyl]propanoate?

The InChIKey is OBKYXTWFGQRLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O5/c1-4-35-30(33)17-13-23-12-14-25(20-28(23)36-18-8-11-22-9-6-5-7-10-22)37-21-29-31-26-16-15-24(34-3)19-27(26)32(29)2/h5-12,14-16,19-20H,4,13,17-18,21H2,1-3H3.

What are the key properties of ethyl 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-(3-phenylprop-2-enoxy)phenyl]propanoate?

ethyl 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-(3-phenylprop-2-enoxy)phenyl]propanoate has a molecular weight of 500.60 g/mol, XLogP of 5.75, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-(3-phenylprop-2-enoxy)phenyl]propanoate is sourced from PubChem (CID 139988145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).