ethyl 2-cyano-5-(3,5-dimethoxyphenyl)-3-oxopentanoate

C16H19NO5 — CID 150616176

IUPACethyl 2-cyano-5-(3,5-dimethoxyphenyl)-3-oxopentanoate
SMILESCCOC(=O)C(C#N)C(=O)CCc1cc(OC)cc(OC)c1
InChIInChI=1S/C16H19NO5/c1-4-22-16(19)14(10-17)15(18)6-5-11-7-12(20-2)9-13(8-11)21-3/h7-9,14H,4-6H2,1-3H3
InChIKeyIUXZFLIVLVYHLR-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.91
Rot. Bonds8

About ethyl 2-cyano-5-(3,5-dimethoxyphenyl)-3-oxopentanoate

ethyl 2-cyano-5-(3,5-dimethoxyphenyl)-3-oxopentanoate (PubChem CID 150616176) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is ethyl 2-cyano-5-(3,5-dimethoxyphenyl)-3-oxopentanoate.

Molecular Properties

Compound Nameethyl 2-cyano-5-(3,5-dimethoxyphenyl)-3-oxopentanoate
PubChem CID150616176
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Nameethyl 2-cyano-5-(3,5-dimethoxyphenyl)-3-oxopentanoate
SMILESCCOC(=O)C(C#N)C(=O)CCc1cc(OC)cc(OC)c1
InChIInChI=1S/C16H19NO5/c1-4-22-16(19)14(10-17)15(18)6-5-11-7-12(20-2)9-13(8-11)21-3/h7-9,14H,4-6H2,1-3H3
InChIKeyIUXZFLIVLVYHLR-UHFFFAOYSA-N
XLogP1.91
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(2-cyanoethyl)-5-methoxybenzoate
CID 134641956
ethyl 5-(3,5-dimethoxyphenyl)pentanoate
CID 66889380
diethyl 2-methylpropanedioate;1,3,5-trimethoxybenzene
CID 174557224
(2R)-2-cyano-5-(4-methoxyphenyl)-N-(3-methylphenyl)-3-oxopentanamide
CID 98450117
ethyl 3-[3-methoxy-5-(trifluoromethoxy)phenyl]propanoate
CID 134632610
ethyl 2-cyano-3-(3,5-dimethoxyphenyl)-2-[(3,5-dimethoxyphenyl)methyl]propanoate
CID 24747148
ethyl 6-(3-amino-5-methoxyphenyl)-2,4-dioxohexanoate
CID 163787542
diethyl 2-[(3,5-dimethoxybenzoyl)amino]propanedioate
CID 33240158
1-[2-(3,5-dimethoxyphenyl)ethyl]-3,5-dimethoxybenzene
CID 4670736
1-butyl-3,5-dimethoxybenzene
CID 524875
ethyl 2-cyano-3-oxo-3-phenylpropanoate
CID 3613418
ethyl 3-(3-cyano-5-methoxyphenoxy)propanoate
CID 103566190

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-5-(3,5-dimethoxyphenyl)-3-oxopentanoate?
The IUPAC name of ethyl 2-cyano-5-(3,5-dimethoxyphenyl)-3-oxopentanoate (CID 150616176) is ethyl 2-cyano-5-(3,5-dimethoxyphenyl)-3-oxopentanoate.
What is the SMILES notation for ethyl 2-cyano-5-(3,5-dimethoxyphenyl)-3-oxopentanoate?
The canonical SMILES for ethyl 2-cyano-5-(3,5-dimethoxyphenyl)-3-oxopentanoate is CCOC(=O)C(C#N)C(=O)CCc1cc(OC)cc(OC)c1.
What is the InChIKey of ethyl 2-cyano-5-(3,5-dimethoxyphenyl)-3-oxopentanoate?
The InChIKey is IUXZFLIVLVYHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c1-4-22-16(19)14(10-17)15(18)6-5-11-7-12(20-2)9-13(8-11)21-3/h7-9,14H,4-6H2,1-3H3.
What are the key properties of ethyl 2-cyano-5-(3,5-dimethoxyphenyl)-3-oxopentanoate?
ethyl 2-cyano-5-(3,5-dimethoxyphenyl)-3-oxopentanoate has a molecular weight of 305.33 g/mol, XLogP of 1.91, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-5-(3,5-dimethoxyphenyl)-3-oxopentanoate is sourced from PubChem (CID 150616176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).