[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-cyanobenzoate

C18H15NO5 — CID 2592323

IUPAC[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-cyanobenzoate
SMILESCOc1ccc(C(=O)COC(=O)c2ccc(C#N)cc2)cc1OC
InChIInChI=1S/C18H15NO5/c1-22-16-8-7-14(9-17(16)23-2)15(20)11-24-18(21)13-5-3-12(10-19)4-6-13/h3-9H,11H2,1-2H3
InChIKeyHNEPSCDDKHFXJT-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.62
Rot. Bonds6

About [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-cyanobenzoate

[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-cyanobenzoate (PubChem CID 2592323) has the molecular formula C18H15NO5 and a molecular weight of 325.32 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-cyanobenzoate
PubChem CID2592323
Molecular FormulaC18H15NO5
Molecular Weight325.32 g/mol
Exact Mass325.10
IUPAC Name[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-cyanobenzoate
SMILESCOc1ccc(C(=O)COC(=O)c2ccc(C#N)cc2)cc1OC
InChIInChI=1S/C18H15NO5/c1-22-16-8-7-14(9-17(16)23-2)15(20)11-24-18(21)13-5-3-12(10-19)4-6-13/h3-9H,11H2,1-2H3
InChIKeyHNEPSCDDKHFXJT-UHFFFAOYSA-N
XLogP2.62
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-methoxybenzoate
CID 2510229
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678570
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2537878
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7811094
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 2612428
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate
CID 18123440
[2-(3-fluorophenyl)-2-oxoethyl] 4-cyanobenzoate
CID 8666868
[2-(4-chlorophenyl)-2-oxoethyl] 4-cyanobenzoate
CID 4576345
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-fluorobenzoate
CID 2511319
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2592675
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 7500735
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2,4-dimethylbenzoate
CID 2543120

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-cyanobenzoate?
The IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-cyanobenzoate (CID 2592323) is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-cyanobenzoate.
What is the SMILES notation for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-cyanobenzoate?
The canonical SMILES for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-cyanobenzoate is COc1ccc(C(=O)COC(=O)c2ccc(C#N)cc2)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-cyanobenzoate?
The InChIKey is HNEPSCDDKHFXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO5/c1-22-16-8-7-14(9-17(16)23-2)15(20)11-24-18(21)13-5-3-12(10-19)4-6-13/h3-9H,11H2,1-2H3.
What are the key properties of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-cyanobenzoate?
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-cyanobenzoate has a molecular weight of 325.32 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-cyanobenzoate is sourced from PubChem (CID 2592323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).