methyl 4-(3-cyano-4-methoxyphenyl)-4-oxobutanoate

C13H13NO4 — CID 65336300

IUPACmethyl 4-(3-cyano-4-methoxyphenyl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ccc(OC)c(C#N)c1
InChIInChI=1S/C13H13NO4/c1-17-12-5-3-9(7-10(12)8-14)11(15)4-6-13(16)18-2/h3,5,7H,4,6H2,1-2H3
InChIKeyKLWBAWQKRHXYPG-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.70
Rot. Bonds5

About methyl 4-(3-cyano-4-methoxyphenyl)-4-oxobutanoate

methyl 4-(3-cyano-4-methoxyphenyl)-4-oxobutanoate (PubChem CID 65336300) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is methyl 4-(3-cyano-4-methoxyphenyl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(3-cyano-4-methoxyphenyl)-4-oxobutanoate
PubChem CID65336300
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Namemethyl 4-(3-cyano-4-methoxyphenyl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ccc(OC)c(C#N)c1
InChIInChI=1S/C13H13NO4/c1-17-12-5-3-9(7-10(12)8-14)11(15)4-6-13(16)18-2/h3,5,7H,4,6H2,1-2H3
InChIKeyKLWBAWQKRHXYPG-UHFFFAOYSA-N
XLogP1.70
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

propyl 4-(3-cyano-4-methoxyphenyl)-4-oxobutanoate
CID 65336495
2-methoxy-5-propanoylbenzonitrile
CID 39238144
methyl 4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate
CID 65096259
methyl 3-[(3-cyano-4-methoxyphenyl)methylsulfanyl]propanoate
CID 65341750
methyl 4-(3-cyano-4-methoxyphenyl)but-3-ynoate
CID 170469935
methyl 3-cyano-4-hydroxybenzoate;methyl 3-cyano-4-methoxybenzoate
CID 67553335
3-cyano-4-methoxy-N-phenylbenzamide
CID 18626252
N-(3-cyano-4-methoxyphenyl)acetamide
CID 5070081
3-cyano-N-(diaminomethylidene)-4-methoxybenzamide
CID 23195916
methyl 4-(4-bromo-3-methylphenyl)-4-oxobutanoate
CID 66478875
3-[(3-cyano-4-methoxyphenyl)methyl-methylamino]-N-methylpropanamide
CID 103829256
methyl 3-(2-cyano-5-fluorophenyl)propanoate
CID 165345425

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-cyano-4-methoxyphenyl)-4-oxobutanoate?
The IUPAC name of methyl 4-(3-cyano-4-methoxyphenyl)-4-oxobutanoate (CID 65336300) is methyl 4-(3-cyano-4-methoxyphenyl)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(3-cyano-4-methoxyphenyl)-4-oxobutanoate?
The canonical SMILES for methyl 4-(3-cyano-4-methoxyphenyl)-4-oxobutanoate is COC(=O)CCC(=O)c1ccc(OC)c(C#N)c1.
What is the InChIKey of methyl 4-(3-cyano-4-methoxyphenyl)-4-oxobutanoate?
The InChIKey is KLWBAWQKRHXYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-17-12-5-3-9(7-10(12)8-14)11(15)4-6-13(16)18-2/h3,5,7H,4,6H2,1-2H3.
What are the key properties of methyl 4-(3-cyano-4-methoxyphenyl)-4-oxobutanoate?
methyl 4-(3-cyano-4-methoxyphenyl)-4-oxobutanoate has a molecular weight of 247.25 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-cyano-4-methoxyphenyl)-4-oxobutanoate is sourced from PubChem (CID 65336300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).