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

C15H17NO4 — CID 65336495

IUPACpropyl 4-(3-cyano-4-methoxyphenyl)-4-oxobutanoate
SMILESCCCOC(=O)CCC(=O)c1ccc(OC)c(C#N)c1
InChIInChI=1S/C15H17NO4/c1-3-8-20-15(18)7-5-13(17)11-4-6-14(19-2)12(9-11)10-16/h4,6,9H,3,5,7-8H2,1-2H3
InChIKeyXXNRQFYHXOARBN-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.48
Rot. Bonds7

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

propyl 4-(3-cyano-4-methoxyphenyl)-4-oxobutanoate (PubChem CID 65336495) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is propyl 4-(3-cyano-4-methoxyphenyl)-4-oxobutanoate.

Molecular Properties

Compound Namepropyl 4-(3-cyano-4-methoxyphenyl)-4-oxobutanoate
PubChem CID65336495
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Namepropyl 4-(3-cyano-4-methoxyphenyl)-4-oxobutanoate
SMILESCCCOC(=O)CCC(=O)c1ccc(OC)c(C#N)c1
InChIInChI=1S/C15H17NO4/c1-3-8-20-15(18)7-5-13(17)11-4-6-14(19-2)12(9-11)10-16/h4,6,9H,3,5,7-8H2,1-2H3
InChIKeyXXNRQFYHXOARBN-UHFFFAOYSA-N
XLogP2.48
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 ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(3-cyano-4-methoxyphenyl)-4-oxobutanoate
CID 65336300
propyl 4-(3-cyano-4-fluorophenyl)-4-oxobutanoate
CID 107936549
2-methoxy-5-propanoylbenzonitrile
CID 39238144
propyl 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 54943270
butyl 4-(4-methoxy-3-methylphenyl)-4-oxobutanoate
CID 62131722
propyl 4-(4-fluorophenyl)-4-oxobutanoate
CID 54941734
ethyl 2-(3-cyano-4-methoxyphenyl)acetate
CID 134652114
ethyl 4-(4-fluoro-3-methoxyphenyl)-4-oxobutanoate
CID 114016246
ethyl 4-(4-butanoyl-2-methoxyphenoxy)butanoate
CID 68799318
3-cyano-N-(diaminomethylidene)-4-methoxybenzamide
CID 23195916
ethyl 4-(4,5-dicyano-2-methoxyphenoxy)butanoate
CID 100997472
propyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 60644564

Frequently Asked Questions

What is the IUPAC name of propyl 4-(3-cyano-4-methoxyphenyl)-4-oxobutanoate?
The IUPAC name of propyl 4-(3-cyano-4-methoxyphenyl)-4-oxobutanoate (CID 65336495) is propyl 4-(3-cyano-4-methoxyphenyl)-4-oxobutanoate.
What is the SMILES notation for propyl 4-(3-cyano-4-methoxyphenyl)-4-oxobutanoate?
The canonical SMILES for propyl 4-(3-cyano-4-methoxyphenyl)-4-oxobutanoate is CCCOC(=O)CCC(=O)c1ccc(OC)c(C#N)c1.
What is the InChIKey of propyl 4-(3-cyano-4-methoxyphenyl)-4-oxobutanoate?
The InChIKey is XXNRQFYHXOARBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-3-8-20-15(18)7-5-13(17)11-4-6-14(19-2)12(9-11)10-16/h4,6,9H,3,5,7-8H2,1-2H3.
What are the key properties of propyl 4-(3-cyano-4-methoxyphenyl)-4-oxobutanoate?
propyl 4-(3-cyano-4-methoxyphenyl)-4-oxobutanoate has a molecular weight of 275.30 g/mol, XLogP of 2.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-(3-cyano-4-methoxyphenyl)-4-oxobutanoate is sourced from PubChem (CID 65336495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).