ethyl 4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoate

C23H28N2O3 — CID 14953040

IUPACethyl 4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoate
SMILESCCOC(=O)CC(C)(C)Cc1nc2ccccc2n1Cc1ccc(OC)cc1
InChIInChI=1S/C23H28N2O3/c1-5-28-22(26)15-23(2,3)14-21-24-19-8-6-7-9-20(19)25(21)16-17-10-12-18(27-4)13-11-17/h6-13H,5,14-16H2,1-4H3
InChIKeyMURNXXRNOPKLFG-UHFFFAOYSA-N
MW380.49 g/mol
LogP4.62
Rot. Bonds8

About ethyl 4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoate

ethyl 4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoate (PubChem CID 14953040) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is ethyl 4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoate
PubChem CID14953040
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Nameethyl 4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoate
SMILESCCOC(=O)CC(C)(C)Cc1nc2ccccc2n1Cc1ccc(OC)cc1
InChIInChI=1S/C23H28N2O3/c1-5-28-22(26)15-23(2,3)14-21-24-19-8-6-7-9-20(19)25(21)16-17-10-12-18(27-4)13-11-17/h6-13H,5,14-16H2,1-4H3
InChIKeyMURNXXRNOPKLFG-UHFFFAOYSA-N
XLogP4.62
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoate?
The IUPAC name of ethyl 4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoate (CID 14953040) is ethyl 4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoate.
What is the SMILES notation for ethyl 4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoate?
The canonical SMILES for ethyl 4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoate is CCOC(=O)CC(C)(C)Cc1nc2ccccc2n1Cc1ccc(OC)cc1.
What is the InChIKey of ethyl 4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoate?
The InChIKey is MURNXXRNOPKLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-5-28-22(26)15-23(2,3)14-21-24-19-8-6-7-9-20(19)25(21)16-17-10-12-18(27-4)13-11-17/h6-13H,5,14-16H2,1-4H3.
What are the key properties of ethyl 4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoate?
ethyl 4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoate has a molecular weight of 380.49 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoate is sourced from PubChem (CID 14953040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).