(3,5-dimethylphenyl) 4-cyanobenzoate

C16H13NO2 — CID 4812788

IUPAC(3,5-dimethylphenyl) 4-cyanobenzoate
SMILESCc1cc(C)cc(OC(=O)c2ccc(C#N)cc2)c1
InChIInChI=1S/C16H13NO2/c1-11-7-12(2)9-15(8-11)19-16(18)14-5-3-13(10-17)4-6-14/h3-9H,1-2H3
InChIKeyKERPTSRDEQNELJ-UHFFFAOYSA-N
MW251.28 g/mol
LogP3.39
Rot. Bonds2

About (3,5-dimethylphenyl) 4-cyanobenzoate

(3,5-dimethylphenyl) 4-cyanobenzoate (PubChem CID 4812788) has the molecular formula C16H13NO2 and a molecular weight of 251.28 g/mol. Its IUPAC name is (3,5-dimethylphenyl) 4-cyanobenzoate.

Molecular Properties

Compound Name(3,5-dimethylphenyl) 4-cyanobenzoate
PubChem CID4812788
Molecular FormulaC16H13NO2
Molecular Weight251.28 g/mol
Exact Mass251.09
IUPAC Name(3,5-dimethylphenyl) 4-cyanobenzoate
SMILESCc1cc(C)cc(OC(=O)c2ccc(C#N)cc2)c1
InChIInChI=1S/C16H13NO2/c1-11-7-12(2)9-15(8-11)19-16(18)14-5-3-13(10-17)4-6-14/h3-9H,1-2H3
InChIKeyKERPTSRDEQNELJ-UHFFFAOYSA-N
XLogP3.39
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(4-cyanophenoxy)carbonylphenyl] 4-aminobenzoate
CID 101015731
(4-carbamoylphenyl) 4-cyanobenzoate
CID 8803287
(3,5-dimethylphenyl) 4-propan-2-ylbenzoate
CID 1406526
(4-bromophenyl) 4-cyanobenzoate
CID 2667092
(4-cyanophenyl) 4-bromobenzoate
CID 7741401
(3,5-dimethylphenyl) 4-(2-methoxyethoxy)benzoate
CID 23012902
(4-cyanophenyl) 4-(2-methylbutoxy)benzoate
CID 605615
(4-cyano-2,6-dimethylphenyl) 4-methylbenzoate
CID 129452062
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
3-benzoyloxy-5-methylbenzoic acid
CID 54219565
(4-cyano-3-methylphenyl) 4-methylbenzoate
CID 145215466
(4-cyano-2-methoxyphenyl) 3,5-dimethylbenzoate
CID 2715594

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl) 4-cyanobenzoate?
The IUPAC name of (3,5-dimethylphenyl) 4-cyanobenzoate (CID 4812788) is (3,5-dimethylphenyl) 4-cyanobenzoate.
What is the SMILES notation for (3,5-dimethylphenyl) 4-cyanobenzoate?
The canonical SMILES for (3,5-dimethylphenyl) 4-cyanobenzoate is Cc1cc(C)cc(OC(=O)c2ccc(C#N)cc2)c1.
What is the InChIKey of (3,5-dimethylphenyl) 4-cyanobenzoate?
The InChIKey is KERPTSRDEQNELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2/c1-11-7-12(2)9-15(8-11)19-16(18)14-5-3-13(10-17)4-6-14/h3-9H,1-2H3.
What are the key properties of (3,5-dimethylphenyl) 4-cyanobenzoate?
(3,5-dimethylphenyl) 4-cyanobenzoate has a molecular weight of 251.28 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl) 4-cyanobenzoate is sourced from PubChem (CID 4812788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).