3-ethoxy-4-phenylmethoxybenzonitrile;3-oxobutanoic acid

C20H21NO5 — CID 174551287

IUPAC3-ethoxy-4-phenylmethoxybenzonitrile;3-oxobutanoic acid
SMILESCC(=O)CC(=O)O.CCOc1cc(C#N)ccc1OCc1ccccc1
InChIInChI=1S/C16H15NO2.C4H6O3/c1-2-18-16-10-14(11-17)8-9-15(16)19-12-13-6-4-3-5-7-13;1-3(5)2-4(6)7/h3-10H,2,12H2,1H3;2H2,1H3,(H,6,7)
InChIKeyGSEIKFVULXOQRJ-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.59
Rot. Bonds7

About 3-ethoxy-4-phenylmethoxybenzonitrile;3-oxobutanoic acid

3-ethoxy-4-phenylmethoxybenzonitrile;3-oxobutanoic acid (PubChem CID 174551287) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is 3-ethoxy-4-phenylmethoxybenzonitrile;3-oxobutanoic acid.

Molecular Properties

Compound Name3-ethoxy-4-phenylmethoxybenzonitrile;3-oxobutanoic acid
PubChem CID174551287
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name3-ethoxy-4-phenylmethoxybenzonitrile;3-oxobutanoic acid
SMILESCC(=O)CC(=O)O.CCOc1cc(C#N)ccc1OCc1ccccc1
InChIInChI=1S/C16H15NO2.C4H6O3/c1-2-18-16-10-14(11-17)8-9-15(16)19-12-13-6-4-3-5-7-13;1-3(5)2-4(6)7/h3-10H,2,12H2,1H3;2H2,1H3,(H,6,7)
InChIKeyGSEIKFVULXOQRJ-UHFFFAOYSA-N
XLogP3.59
TPSA96.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-(4-cyano-2-ethoxyphenoxy)acetate
CID 27725620
3-ethoxy-4-[[4-(hydroxymethyl)phenyl]methoxy]benzonitrile
CID 110005223
(4-cyano-2-ethoxyphenyl) 2-(4-phenylmethoxyphenoxy)acetate
CID 8800134
4-[(4-cyano-2-ethoxyphenoxy)methyl]benzamide
CID 51263900
N,N-dibenzyl-2-(4-cyano-2-ethoxyphenoxy)acetamide
CID 7993362
3-ethoxy-4-[(4-iodophenyl)methoxy]benzonitrile
CID 60650936
4-[(4-bromophenyl)methoxy]-3-ethoxybenzonitrile
CID 22681511
N'-[2-(4-cyano-2-ethoxyphenoxy)acetyl]benzohydrazide
CID 27006212
3-ethyl-4-phenylmethoxybenzonitrile
CID 56984010
3-ethoxy-4-phenacyloxybenzonitrile
CID 7993363
2-ethoxybenzonitrile;3-oxobutanoic acid
CID 174405207
N'-[2-(4-cyano-2-ethoxyphenoxy)acetyl]-2-hydroxybenzohydrazide
CID 27698502

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-phenylmethoxybenzonitrile;3-oxobutanoic acid?
The IUPAC name of 3-ethoxy-4-phenylmethoxybenzonitrile;3-oxobutanoic acid (CID 174551287) is 3-ethoxy-4-phenylmethoxybenzonitrile;3-oxobutanoic acid.
What is the SMILES notation for 3-ethoxy-4-phenylmethoxybenzonitrile;3-oxobutanoic acid?
The canonical SMILES for 3-ethoxy-4-phenylmethoxybenzonitrile;3-oxobutanoic acid is CC(=O)CC(=O)O.CCOc1cc(C#N)ccc1OCc1ccccc1.
What is the InChIKey of 3-ethoxy-4-phenylmethoxybenzonitrile;3-oxobutanoic acid?
The InChIKey is GSEIKFVULXOQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2.C4H6O3/c1-2-18-16-10-14(11-17)8-9-15(16)19-12-13-6-4-3-5-7-13;1-3(5)2-4(6)7/h3-10H,2,12H2,1H3;2H2,1H3,(H,6,7).
What are the key properties of 3-ethoxy-4-phenylmethoxybenzonitrile;3-oxobutanoic acid?
3-ethoxy-4-phenylmethoxybenzonitrile;3-oxobutanoic acid has a molecular weight of 355.39 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-phenylmethoxybenzonitrile;3-oxobutanoic acid is sourced from PubChem (CID 174551287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).