(5-acetyl-2-methoxyphenyl)methyl 3-cyanobenzoate

C18H15NO4 — CID 7454549

IUPAC(5-acetyl-2-methoxyphenyl)methyl 3-cyanobenzoate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)c1cccc(C#N)c1
InChIInChI=1S/C18H15NO4/c1-12(20)14-6-7-17(22-2)16(9-14)11-23-18(21)15-5-3-4-13(8-15)10-19/h3-9H,11H2,1-2H3
InChIKeyLCTIGUSVULENGQ-UHFFFAOYSA-N
MW309.32 g/mol
LogP3.13
Rot. Bonds5

About (5-acetyl-2-methoxyphenyl)methyl 3-cyanobenzoate

(5-acetyl-2-methoxyphenyl)methyl 3-cyanobenzoate (PubChem CID 7454549) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is (5-acetyl-2-methoxyphenyl)methyl 3-cyanobenzoate.

Molecular Properties

Compound Name(5-acetyl-2-methoxyphenyl)methyl 3-cyanobenzoate
PubChem CID7454549
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name(5-acetyl-2-methoxyphenyl)methyl 3-cyanobenzoate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)c1cccc(C#N)c1
InChIInChI=1S/C18H15NO4/c1-12(20)14-6-7-17(22-2)16(9-14)11-23-18(21)15-5-3-4-13(8-15)10-19/h3-9H,11H2,1-2H3
InChIKeyLCTIGUSVULENGQ-UHFFFAOYSA-N
XLogP3.13
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 ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(5-acetyl-2-methoxyphenyl)methoxy]benzonitrile
CID 4808187
(5-acetyl-2-methoxyphenyl)methyl 2-(2-cyanophenyl)benzoate
CID 8701894
(5-acetyl-2-methoxyphenyl)methyl pyridine-4-carboxylate
CID 2626045
(2,5-dimethoxyphenyl)methyl 3-methoxybenzoate
CID 18155855
(5-bromo-2-methoxyphenyl)methyl 4-cyanobenzoate
CID 9201843
(5-acetyl-2-ethoxyphenyl)methyl 3,4-dimethoxybenzoate
CID 2630514
(5-acetyl-2-methoxyphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate
CID 7983612
(5-acetyl-2-methoxyphenyl)methyl 4-(2-amino-2-oxoethoxy)benzoate
CID 8678507
(5-acetyl-2-methoxyphenyl)methyl 2,3-dimethylbenzoate
CID 2425031
(5-acetyl-2-methoxyphenyl)methyl 2,3,4,5,6-pentamethylbenzoate
CID 7235428
(5-acetyl-2-methoxyphenyl)methyl 2,3-dichlorobenzoate
CID 2693177
(2-fluorophenyl)methyl 3-cyanobenzoate
CID 2626137

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 3-cyanobenzoate?
The IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 3-cyanobenzoate (CID 7454549) is (5-acetyl-2-methoxyphenyl)methyl 3-cyanobenzoate.
What is the SMILES notation for (5-acetyl-2-methoxyphenyl)methyl 3-cyanobenzoate?
The canonical SMILES for (5-acetyl-2-methoxyphenyl)methyl 3-cyanobenzoate is COc1ccc(C(C)=O)cc1COC(=O)c1cccc(C#N)c1.
What is the InChIKey of (5-acetyl-2-methoxyphenyl)methyl 3-cyanobenzoate?
The InChIKey is LCTIGUSVULENGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4/c1-12(20)14-6-7-17(22-2)16(9-14)11-23-18(21)15-5-3-4-13(8-15)10-19/h3-9H,11H2,1-2H3.
What are the key properties of (5-acetyl-2-methoxyphenyl)methyl 3-cyanobenzoate?
(5-acetyl-2-methoxyphenyl)methyl 3-cyanobenzoate has a molecular weight of 309.32 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-methoxyphenyl)methyl 3-cyanobenzoate is sourced from PubChem (CID 7454549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).