(3-cyanophenyl)methyl 5-(3-methoxyphenyl)-3-oxopentanoate

C20H19NO4 — CID 68847873

IUPAC(3-cyanophenyl)methyl 5-(3-methoxyphenyl)-3-oxopentanoate
SMILESCOc1cccc(CCC(=O)CC(=O)OCc2cccc(C#N)c2)c1
InChIInChI=1S/C20H19NO4/c1-24-19-7-3-4-15(11-19)8-9-18(22)12-20(23)25-14-17-6-2-5-16(10-17)13-21/h2-7,10-11H,8-9,12,14H2,1H3
InChIKeyNNUYBVQDGXMXND-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.20
Rot. Bonds8

About (3-cyanophenyl)methyl 5-(3-methoxyphenyl)-3-oxopentanoate

(3-cyanophenyl)methyl 5-(3-methoxyphenyl)-3-oxopentanoate (PubChem CID 68847873) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is (3-cyanophenyl)methyl 5-(3-methoxyphenyl)-3-oxopentanoate.

Molecular Properties

Compound Name(3-cyanophenyl)methyl 5-(3-methoxyphenyl)-3-oxopentanoate
PubChem CID68847873
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name(3-cyanophenyl)methyl 5-(3-methoxyphenyl)-3-oxopentanoate
SMILESCOc1cccc(CCC(=O)CC(=O)OCc2cccc(C#N)c2)c1
InChIInChI=1S/C20H19NO4/c1-24-19-7-3-4-15(11-19)8-9-18(22)12-20(23)25-14-17-6-2-5-16(10-17)13-21/h2-7,10-11H,8-9,12,14H2,1H3
InChIKeyNNUYBVQDGXMXND-UHFFFAOYSA-N
XLogP3.20
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-cyanophenyl)methyl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 7776289
(3-methoxyphenyl)methyl 2-(3-cyanophenoxy)propanoate
CID 47718097
(3-cyanophenyl)methyl 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 7901957
4-(3-methoxyphenyl)-1-(methylamino)butan-2-one
CID 112517732
(3-cyanophenyl)methyl 2-(3,4-dimethoxyphenyl)acetate
CID 7766167
(3-methoxyphenyl)methyl 2-sulfanylacetate
CID 107018257
(3-methoxyphenyl)methyl 2-[(2-amino-2-oxoethyl)amino]acetate
CID 107436906
(3-methoxyphenyl)methyl pentanoate
CID 78789338
(3-cyanophenyl)methyl 4-(2-chlorophenoxy)-3-oxobutanoate
CID 68850934
3-(3-cyanophenyl)-N-methylpropanamide
CID 118907091
2-(3-cyanoanilino)-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 109001133
ethyl 4-[(3-methoxyphenyl)methoxy]-3-oxobutanoate
CID 63892220

Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl)methyl 5-(3-methoxyphenyl)-3-oxopentanoate?
The IUPAC name of (3-cyanophenyl)methyl 5-(3-methoxyphenyl)-3-oxopentanoate (CID 68847873) is (3-cyanophenyl)methyl 5-(3-methoxyphenyl)-3-oxopentanoate.
What is the SMILES notation for (3-cyanophenyl)methyl 5-(3-methoxyphenyl)-3-oxopentanoate?
The canonical SMILES for (3-cyanophenyl)methyl 5-(3-methoxyphenyl)-3-oxopentanoate is COc1cccc(CCC(=O)CC(=O)OCc2cccc(C#N)c2)c1.
What is the InChIKey of (3-cyanophenyl)methyl 5-(3-methoxyphenyl)-3-oxopentanoate?
The InChIKey is NNUYBVQDGXMXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c1-24-19-7-3-4-15(11-19)8-9-18(22)12-20(23)25-14-17-6-2-5-16(10-17)13-21/h2-7,10-11H,8-9,12,14H2,1H3.
What are the key properties of (3-cyanophenyl)methyl 5-(3-methoxyphenyl)-3-oxopentanoate?
(3-cyanophenyl)methyl 5-(3-methoxyphenyl)-3-oxopentanoate has a molecular weight of 337.38 g/mol, XLogP of 3.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl)methyl 5-(3-methoxyphenyl)-3-oxopentanoate is sourced from PubChem (CID 68847873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).