[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-cyanobenzoate

C18H15NO5 — CID 7488457

IUPAC[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-cyanobenzoate
SMILESCOc1ccc(OC)c(C(=O)COC(=O)c2cccc(C#N)c2)c1
InChIInChI=1S/C18H15NO5/c1-22-14-6-7-17(23-2)15(9-14)16(20)11-24-18(21)13-5-3-4-12(8-13)10-19/h3-9H,11H2,1-2H3
InChIKeyBUDNLCRLSLNXHC-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.62
Rot. Bonds6

About [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-cyanobenzoate

[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-cyanobenzoate (PubChem CID 7488457) has the molecular formula C18H15NO5 and a molecular weight of 325.32 g/mol. Its IUPAC name is [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-cyanobenzoate.

Molecular Properties

Compound Name[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-cyanobenzoate
PubChem CID7488457
Molecular FormulaC18H15NO5
Molecular Weight325.32 g/mol
Exact Mass325.10
IUPAC Name[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-cyanobenzoate
SMILESCOc1ccc(OC)c(C(=O)COC(=O)c2cccc(C#N)c2)c1
InChIInChI=1S/C18H15NO5/c1-22-14-6-7-17(23-2)15(9-14)16(20)11-24-18(21)13-5-3-4-12(8-13)10-19/h3-9H,11H2,1-2H3
InChIKeyBUDNLCRLSLNXHC-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-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 9065160
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2431484
4-[2-(2,5-dimethoxyphenyl)-2-oxoethoxy]benzonitrile
CID 7627302
4-[4-[2-(2,5-dimethoxyphenyl)-2-oxoethoxy]phenyl]benzonitrile
CID 7627777
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methoxybenzoate
CID 16522195
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 9318517
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 7628154
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-chlorobenzoate
CID 2096696
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] carbamate
CID 119090108
2-[2-(3-cyanophenyl)-2-oxoethyl]-5-methoxybenzoic acid
CID 150164902
[2-(2-methoxyanilino)-2-oxoethyl] 3-cyanobenzoate
CID 2626277
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] furan-2-carboxylate
CID 2456748

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-cyanobenzoate?
The IUPAC name of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-cyanobenzoate (CID 7488457) is [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-cyanobenzoate.
What is the SMILES notation for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-cyanobenzoate?
The canonical SMILES for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-cyanobenzoate is COc1ccc(OC)c(C(=O)COC(=O)c2cccc(C#N)c2)c1.
What is the InChIKey of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-cyanobenzoate?
The InChIKey is BUDNLCRLSLNXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO5/c1-22-14-6-7-17(23-2)15(9-14)16(20)11-24-18(21)13-5-3-4-12(8-13)10-19/h3-9H,11H2,1-2H3.
What are the key properties of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-cyanobenzoate?
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-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-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-cyanobenzoate is sourced from PubChem (CID 7488457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).