methyl 3-(benzimidazol-1-yl)-2-phenylpropanoate

C17H16N2O2 — CID 64567462

IUPACmethyl 3-(benzimidazol-1-yl)-2-phenylpropanoate
SMILESCOC(=O)C(Cn1cnc2ccccc21)c1ccccc1
InChIInChI=1S/C17H16N2O2/c1-21-17(20)14(13-7-3-2-4-8-13)11-19-12-18-15-9-5-6-10-16(15)19/h2-10,12,14H,11H2,1H3
InChIKeyNQESHCAOHZXWMY-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.99
Rot. Bonds4

About methyl 3-(benzimidazol-1-yl)-2-phenylpropanoate

methyl 3-(benzimidazol-1-yl)-2-phenylpropanoate (PubChem CID 64567462) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is methyl 3-(benzimidazol-1-yl)-2-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-(benzimidazol-1-yl)-2-phenylpropanoate
PubChem CID64567462
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Namemethyl 3-(benzimidazol-1-yl)-2-phenylpropanoate
SMILESCOC(=O)C(Cn1cnc2ccccc21)c1ccccc1
InChIInChI=1S/C17H16N2O2/c1-21-17(20)14(13-7-3-2-4-8-13)11-19-12-18-15-9-5-6-10-16(15)19/h2-10,12,14H,11H2,1H3
InChIKeyNQESHCAOHZXWMY-UHFFFAOYSA-N
XLogP2.99
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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3-(benzimidazol-1-yl)-2-methylpropanamide
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(2R)-3-(benzimidazol-1-yl)-2-methylpropanoic acid
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1-(benzimidazol-1-yl)propan-2-ol
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2-[2-[2-(benzimidazol-1-yl)ethoxy]ethoxy]ethyl methyl carbonate
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4-O-[3-(benzimidazol-1-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate
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Frequently Asked Questions

What is the IUPAC name of methyl 3-(benzimidazol-1-yl)-2-phenylpropanoate?
The IUPAC name of methyl 3-(benzimidazol-1-yl)-2-phenylpropanoate (CID 64567462) is methyl 3-(benzimidazol-1-yl)-2-phenylpropanoate.
What is the SMILES notation for methyl 3-(benzimidazol-1-yl)-2-phenylpropanoate?
The canonical SMILES for methyl 3-(benzimidazol-1-yl)-2-phenylpropanoate is COC(=O)C(Cn1cnc2ccccc21)c1ccccc1.
What is the InChIKey of methyl 3-(benzimidazol-1-yl)-2-phenylpropanoate?
The InChIKey is NQESHCAOHZXWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-21-17(20)14(13-7-3-2-4-8-13)11-19-12-18-15-9-5-6-10-16(15)19/h2-10,12,14H,11H2,1H3.
What are the key properties of methyl 3-(benzimidazol-1-yl)-2-phenylpropanoate?
methyl 3-(benzimidazol-1-yl)-2-phenylpropanoate has a molecular weight of 280.33 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(benzimidazol-1-yl)-2-phenylpropanoate is sourced from PubChem (CID 64567462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).