methyl 3-cyano-2-(7-methoxy-2-phenyl-1H-benzimidazol-4-yl)propanoate

C19H17N3O3 — CID 57287312

IUPACmethyl 3-cyano-2-(7-methoxy-2-phenyl-1H-benzimidazol-4-yl)propanoate
SMILESCOC(=O)C(CC#N)c1ccc(OC)c2[nH]c(-c3ccccc3)nc12
InChIInChI=1S/C19H17N3O3/c1-24-15-9-8-13(14(10-11-20)19(23)25-2)16-17(15)22-18(21-16)12-6-4-3-5-7-12/h3-9,14H,10H2,1-2H3,(H,21,22)
InChIKeyQVZVGTNDNABMDQ-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.41
Rot. Bonds5

About methyl 3-cyano-2-(7-methoxy-2-phenyl-1H-benzimidazol-4-yl)propanoate

methyl 3-cyano-2-(7-methoxy-2-phenyl-1H-benzimidazol-4-yl)propanoate (PubChem CID 57287312) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is methyl 3-cyano-2-(7-methoxy-2-phenyl-1H-benzimidazol-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-cyano-2-(7-methoxy-2-phenyl-1H-benzimidazol-4-yl)propanoate
PubChem CID57287312
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Namemethyl 3-cyano-2-(7-methoxy-2-phenyl-1H-benzimidazol-4-yl)propanoate
SMILESCOC(=O)C(CC#N)c1ccc(OC)c2[nH]c(-c3ccccc3)nc12
InChIInChI=1S/C19H17N3O3/c1-24-15-9-8-13(14(10-11-20)19(23)25-2)16-17(15)22-18(21-16)12-6-4-3-5-7-12/h3-9,14H,10H2,1-2H3,(H,21,22)
InChIKeyQVZVGTNDNABMDQ-UHFFFAOYSA-N
XLogP3.41
TPSA88.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-2-(7-methoxy-2-phenyl-1H-benzimidazol-4-yl)propanoate?
The IUPAC name of methyl 3-cyano-2-(7-methoxy-2-phenyl-1H-benzimidazol-4-yl)propanoate (CID 57287312) is methyl 3-cyano-2-(7-methoxy-2-phenyl-1H-benzimidazol-4-yl)propanoate.
What is the SMILES notation for methyl 3-cyano-2-(7-methoxy-2-phenyl-1H-benzimidazol-4-yl)propanoate?
The canonical SMILES for methyl 3-cyano-2-(7-methoxy-2-phenyl-1H-benzimidazol-4-yl)propanoate is COC(=O)C(CC#N)c1ccc(OC)c2[nH]c(-c3ccccc3)nc12.
What is the InChIKey of methyl 3-cyano-2-(7-methoxy-2-phenyl-1H-benzimidazol-4-yl)propanoate?
The InChIKey is QVZVGTNDNABMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3/c1-24-15-9-8-13(14(10-11-20)19(23)25-2)16-17(15)22-18(21-16)12-6-4-3-5-7-12/h3-9,14H,10H2,1-2H3,(H,21,22).
What are the key properties of methyl 3-cyano-2-(7-methoxy-2-phenyl-1H-benzimidazol-4-yl)propanoate?
methyl 3-cyano-2-(7-methoxy-2-phenyl-1H-benzimidazol-4-yl)propanoate has a molecular weight of 335.36 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-2-(7-methoxy-2-phenyl-1H-benzimidazol-4-yl)propanoate is sourced from PubChem (CID 57287312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).