[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-cyanobenzoate

C18H15NO4 — CID 47003938

IUPAC[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-cyanobenzoate
SMILESCOc1ccc(C(=O)C(C)OC(=O)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C18H15NO4/c1-12(17(20)14-7-9-16(22-2)10-8-14)23-18(21)15-5-3-13(11-19)4-6-15/h3-10,12H,1-2H3
InChIKeyMMIOKVDKXGJMAJ-UHFFFAOYSA-N
MW309.32 g/mol
LogP3.00
Rot. Bonds5

About [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-cyanobenzoate

[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-cyanobenzoate (PubChem CID 47003938) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-cyanobenzoate.

Molecular Properties

Compound Name[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-cyanobenzoate
PubChem CID47003938
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-cyanobenzoate
SMILESCOc1ccc(C(=O)C(C)OC(=O)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C18H15NO4/c1-12(17(20)14-7-9-16(22-2)10-8-14)23-18(21)15-5-3-13(11-19)4-6-15/h3-10,12H,1-2H3
InChIKeyMMIOKVDKXGJMAJ-UHFFFAOYSA-N
XLogP3.00
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-cyanobenzoate with MolForge

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Related Compounds

4-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]oxybenzonitrile
CID 7503349
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7777198
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate
CID 13123780
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-aminobenzoate
CID 51980322
[(2S)-1-oxo-1-(4-propylphenyl)propan-2-yl] 4-cyanobenzoate
CID 2103856
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-formamidobenzoate
CID 168652091
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 7540141
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8850321
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3,5-dichlorobenzoate
CID 7724269
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983960
4-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]oxybenzonitrile
CID 7818685
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-cyanobenzoate
CID 46810093

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-cyanobenzoate?
The IUPAC name of [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-cyanobenzoate (CID 47003938) is [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-cyanobenzoate.
What is the SMILES notation for [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-cyanobenzoate?
The canonical SMILES for [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-cyanobenzoate is COc1ccc(C(=O)C(C)OC(=O)c2ccc(C#N)cc2)cc1.
What is the InChIKey of [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-cyanobenzoate?
The InChIKey is MMIOKVDKXGJMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4/c1-12(17(20)14-7-9-16(22-2)10-8-14)23-18(21)15-5-3-13(11-19)4-6-15/h3-10,12H,1-2H3.
What are the key properties of [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-cyanobenzoate?
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-cyanobenzoate has a molecular weight of 309.32 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-cyanobenzoate is sourced from PubChem (CID 47003938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).