[3-cyano-3-(4-methoxyphenyl)propyl] 3-oxobutanoate

C15H17NO4 — CID 54254921

IUPAC[3-cyano-3-(4-methoxyphenyl)propyl] 3-oxobutanoate
SMILESCOc1ccc(C(C#N)CCOC(=O)CC(C)=O)cc1
InChIInChI=1S/C15H17NO4/c1-11(17)9-15(18)20-8-7-13(10-16)12-3-5-14(19-2)6-4-12/h3-6,13H,7-9H2,1-2H3
InChIKeyQZIZLKGWBLTISP-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.21
Rot. Bonds7

About [3-cyano-3-(4-methoxyphenyl)propyl] 3-oxobutanoate

[3-cyano-3-(4-methoxyphenyl)propyl] 3-oxobutanoate (PubChem CID 54254921) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is [3-cyano-3-(4-methoxyphenyl)propyl] 3-oxobutanoate.

Molecular Properties

Compound Name[3-cyano-3-(4-methoxyphenyl)propyl] 3-oxobutanoate
PubChem CID54254921
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name[3-cyano-3-(4-methoxyphenyl)propyl] 3-oxobutanoate
SMILESCOc1ccc(C(C#N)CCOC(=O)CC(C)=O)cc1
InChIInChI=1S/C15H17NO4/c1-11(17)9-15(18)20-8-7-13(10-16)12-3-5-14(19-2)6-4-12/h3-6,13H,7-9H2,1-2H3
InChIKeyQZIZLKGWBLTISP-UHFFFAOYSA-N
XLogP2.21
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.21
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

(3S)-3-cyano-3-(4-methoxyphenyl)propanoate
CID 7350517
2-(4-methoxyphenyl)-5-(4-methylphenoxy)pentanenitrile
CID 82137632
2-(4-methoxyphenyl)-5-phenoxypentanenitrile
CID 82137631
2-(4-methoxyphenyl)-4-(3-methylphenoxy)butanenitrile
CID 82137627
methyl 4-(4-aminophenyl)-4-cyanobutanoate
CID 102500979
2-(4-methoxyphenyl)-3-oxobutanenitrile
CID 159061964
2-(4-hydroxyphenyl)-4-methoxybutanenitrile
CID 155301992
2-(4-methoxyphenyl)-3-nitropropanenitrile
CID 102279648
2-(4-methoxyphenyl)-3,3-dimethyl-5-oxohexanenitrile
CID 12644572
methyl 4-(1-cyanopentyl)benzoate
CID 135008260
2-(4-methoxyphenyl)-4-oxo-4-pyrrolidin-1-ylbutanenitrile
CID 82132499
2-(3-fluorophenyl)-4-(4-methoxyphenoxy)butanenitrile
CID 82137521

Frequently Asked Questions

What is the IUPAC name of [3-cyano-3-(4-methoxyphenyl)propyl] 3-oxobutanoate?
The IUPAC name of [3-cyano-3-(4-methoxyphenyl)propyl] 3-oxobutanoate (CID 54254921) is [3-cyano-3-(4-methoxyphenyl)propyl] 3-oxobutanoate.
What is the SMILES notation for [3-cyano-3-(4-methoxyphenyl)propyl] 3-oxobutanoate?
The canonical SMILES for [3-cyano-3-(4-methoxyphenyl)propyl] 3-oxobutanoate is COc1ccc(C(C#N)CCOC(=O)CC(C)=O)cc1.
What is the InChIKey of [3-cyano-3-(4-methoxyphenyl)propyl] 3-oxobutanoate?
The InChIKey is QZIZLKGWBLTISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-11(17)9-15(18)20-8-7-13(10-16)12-3-5-14(19-2)6-4-12/h3-6,13H,7-9H2,1-2H3.
What are the key properties of [3-cyano-3-(4-methoxyphenyl)propyl] 3-oxobutanoate?
[3-cyano-3-(4-methoxyphenyl)propyl] 3-oxobutanoate has a molecular weight of 275.30 g/mol, XLogP of 2.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-3-(4-methoxyphenyl)propyl] 3-oxobutanoate is sourced from PubChem (CID 54254921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).