(3-cyanophenyl)methyl 2,5-dimethylbenzoate

C17H15NO2 — CID 8534932

IUPAC(3-cyanophenyl)methyl 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)OCc2cccc(C#N)c2)c1
InChIInChI=1S/C17H15NO2/c1-12-6-7-13(2)16(8-12)17(19)20-11-15-5-3-4-14(9-15)10-18/h3-9H,11H2,1-2H3
InChIKeyHKTNBRUTJNZHTJ-UHFFFAOYSA-N
MW265.31 g/mol
LogP3.53
Rot. Bonds3

About (3-cyanophenyl)methyl 2,5-dimethylbenzoate

(3-cyanophenyl)methyl 2,5-dimethylbenzoate (PubChem CID 8534932) has the molecular formula C17H15NO2 and a molecular weight of 265.31 g/mol. Its IUPAC name is (3-cyanophenyl)methyl 2,5-dimethylbenzoate.

Molecular Properties

Compound Name(3-cyanophenyl)methyl 2,5-dimethylbenzoate
PubChem CID8534932
Molecular FormulaC17H15NO2
Molecular Weight265.31 g/mol
Exact Mass265.11
IUPAC Name(3-cyanophenyl)methyl 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)OCc2cccc(C#N)c2)c1
InChIInChI=1S/C17H15NO2/c1-12-6-7-13(2)16(8-12)17(19)20-11-15-5-3-4-14(9-15)10-18/h3-9H,11H2,1-2H3
InChIKeyHKTNBRUTJNZHTJ-UHFFFAOYSA-N
XLogP3.53
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-cyanophenyl)methyl 2-bromobenzoate
CID 7476786
benzyl 2-cyano-5-methylbenzoate
CID 172648962
(3-cyanophenyl)methyl 2-benzoylbenzoate
CID 7764333
(3-cyanophenyl)methyl 2-chloro-4,5-difluorobenzoate
CID 7382573
(3-cyanophenyl)methyl 4-propan-2-ylbenzoate
CID 7969143
(3-cyanophenyl)methyl 4-(4-hydroxyphenyl)benzoate
CID 7133515
(3-cyanophenyl)methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 33226134
(4-cyano-2-methylphenyl)methyl 2-amino-5-methylbenzoate
CID 114485188
[3-(dimethylsulfamoyl)phenyl]methyl 5-(dimethylsulfamoyl)-2-methylbenzoate
CID 42986561
(4-cyanophenyl)methyl 3-methylbenzoate
CID 2563042
3-[(2-amino-5-methylphenoxy)methyl]benzonitrile
CID 24706881
(3-methylphenyl)methyl 2-amino-3-methylbenzoate
CID 60730677

Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl)methyl 2,5-dimethylbenzoate?
The IUPAC name of (3-cyanophenyl)methyl 2,5-dimethylbenzoate (CID 8534932) is (3-cyanophenyl)methyl 2,5-dimethylbenzoate.
What is the SMILES notation for (3-cyanophenyl)methyl 2,5-dimethylbenzoate?
The canonical SMILES for (3-cyanophenyl)methyl 2,5-dimethylbenzoate is Cc1ccc(C)c(C(=O)OCc2cccc(C#N)c2)c1.
What is the InChIKey of (3-cyanophenyl)methyl 2,5-dimethylbenzoate?
The InChIKey is HKTNBRUTJNZHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2/c1-12-6-7-13(2)16(8-12)17(19)20-11-15-5-3-4-14(9-15)10-18/h3-9H,11H2,1-2H3.
What are the key properties of (3-cyanophenyl)methyl 2,5-dimethylbenzoate?
(3-cyanophenyl)methyl 2,5-dimethylbenzoate has a molecular weight of 265.31 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl)methyl 2,5-dimethylbenzoate is sourced from PubChem (CID 8534932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).