(2S)-2-(1H-benzimidazol-2-yl)-5-(2-methoxyphenoxy)-3-oxopentanenitrile

C19H17N3O3 — CID 40633292

IUPAC(2S)-2-(1H-benzimidazol-2-yl)-5-(2-methoxyphenoxy)-3-oxopentanenitrile
SMILESCOc1ccccc1OCCC(=O)[C@@H](C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H17N3O3/c1-24-17-8-4-5-9-18(17)25-11-10-16(23)13(12-20)19-21-14-6-2-3-7-15(14)22-19/h2-9,13H,10-11H2,1H3,(H,21,22)/t13-/m1/s1
InChIKeyDQGSXTYJHIGCGS-CYBMUJFWSA-N
MW335.36 g/mol
LogP3.22
Rot. Bonds7

About (2S)-2-(1H-benzimidazol-2-yl)-5-(2-methoxyphenoxy)-3-oxopentanenitrile

(2S)-2-(1H-benzimidazol-2-yl)-5-(2-methoxyphenoxy)-3-oxopentanenitrile (PubChem CID 40633292) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is (2S)-2-(1H-benzimidazol-2-yl)-5-(2-methoxyphenoxy)-3-oxopentanenitrile.

Molecular Properties

Compound Name(2S)-2-(1H-benzimidazol-2-yl)-5-(2-methoxyphenoxy)-3-oxopentanenitrile
PubChem CID40633292
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name(2S)-2-(1H-benzimidazol-2-yl)-5-(2-methoxyphenoxy)-3-oxopentanenitrile
SMILESCOc1ccccc1OCCC(=O)[C@@H](C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H17N3O3/c1-24-17-8-4-5-9-18(17)25-11-10-16(23)13(12-20)19-21-14-6-2-3-7-15(14)22-19/h2-9,13H,10-11H2,1H3,(H,21,22)/t13-/m1/s1
InChIKeyDQGSXTYJHIGCGS-CYBMUJFWSA-N
XLogP3.22
TPSA88.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1H-benzimidazol-2-yl)-3-oxooctanenitrile
CID 47108252
2-(1H-benzimidazol-2-yl)-4-(4-methoxyphenyl)-3-oxobutanenitrile
CID 86977594
(2R)-2-(1H-benzimidazol-2-yl)-5,5-dimethyl-3-oxohexanenitrile
CID 51574329
(2S)-2-(1H-benzimidazol-2-yl)-4-(3-fluoro-4-methoxyphenyl)-3-oxobutanenitrile
CID 94140155
2-(1H-benzimidazol-2-yl)-3-oxo-4-phenoxybutanenitrile
CID 4157814
(2S)-2-(1H-benzimidazol-2-yl)-3-oxo-6-pyridin-2-ylhexanenitrile
CID 97083871
N-[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]-N-methylbenzamide
CID 86981705
2-(1H-benzimidazol-2-yl)-4-[[5-[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-3-oxobutanenitrile
CID 4829491
N-[1-(1H-benzimidazol-2-yl)propyl]-2-(2-methoxyphenoxy)acetamide
CID 56824045
(2S)-2-(1H-benzimidazol-2-yl)-4-naphthalen-1-yl-3-oxobutanenitrile
CID 2376701
2-(1H-benzimidazol-2-yl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-oxobutanenitrile
CID 51079100
(2R)-2-(1H-benzimidazol-2-yl)-5-cyclopentylsulfonyl-3-oxopentanenitrile
CID 94195797

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1H-benzimidazol-2-yl)-5-(2-methoxyphenoxy)-3-oxopentanenitrile?
The IUPAC name of (2S)-2-(1H-benzimidazol-2-yl)-5-(2-methoxyphenoxy)-3-oxopentanenitrile (CID 40633292) is (2S)-2-(1H-benzimidazol-2-yl)-5-(2-methoxyphenoxy)-3-oxopentanenitrile.
What is the SMILES notation for (2S)-2-(1H-benzimidazol-2-yl)-5-(2-methoxyphenoxy)-3-oxopentanenitrile?
The canonical SMILES for (2S)-2-(1H-benzimidazol-2-yl)-5-(2-methoxyphenoxy)-3-oxopentanenitrile is COc1ccccc1OCCC(=O)[C@@H](C#N)c1nc2ccccc2[nH]1.
What is the InChIKey of (2S)-2-(1H-benzimidazol-2-yl)-5-(2-methoxyphenoxy)-3-oxopentanenitrile?
The InChIKey is DQGSXTYJHIGCGS-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H17N3O3/c1-24-17-8-4-5-9-18(17)25-11-10-16(23)13(12-20)19-21-14-6-2-3-7-15(14)22-19/h2-9,13H,10-11H2,1H3,(H,21,22)/t13-/m1/s1.
What are the key properties of (2S)-2-(1H-benzimidazol-2-yl)-5-(2-methoxyphenoxy)-3-oxopentanenitrile?
(2S)-2-(1H-benzimidazol-2-yl)-5-(2-methoxyphenoxy)-3-oxopentanenitrile has a molecular weight of 335.36 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1H-benzimidazol-2-yl)-5-(2-methoxyphenoxy)-3-oxopentanenitrile is sourced from PubChem (CID 40633292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).