(6-acetyl-2-cyano-3,4-dimethylphenyl) 4-methylbenzoate

C19H17NO3 — CID 71484702

IUPAC(6-acetyl-2-cyano-3,4-dimethylphenyl) 4-methylbenzoate
SMILESCC(=O)c1cc(C)c(C)c(C#N)c1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C19H17NO3/c1-11-5-7-15(8-6-11)19(22)23-18-16(14(4)21)9-12(2)13(3)17(18)10-20/h5-9H,1-4H3
InChIKeyJRSWRPBAHTUFQR-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.91
Rot. Bonds3

About (6-acetyl-2-cyano-3,4-dimethylphenyl) 4-methylbenzoate

(6-acetyl-2-cyano-3,4-dimethylphenyl) 4-methylbenzoate (PubChem CID 71484702) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is (6-acetyl-2-cyano-3,4-dimethylphenyl) 4-methylbenzoate.

Molecular Properties

Compound Name(6-acetyl-2-cyano-3,4-dimethylphenyl) 4-methylbenzoate
PubChem CID71484702
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Name(6-acetyl-2-cyano-3,4-dimethylphenyl) 4-methylbenzoate
SMILESCC(=O)c1cc(C)c(C)c(C#N)c1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C19H17NO3/c1-11-5-7-15(8-6-11)19(22)23-18-16(14(4)21)9-12(2)13(3)17(18)10-20/h5-9H,1-4H3
InChIKeyJRSWRPBAHTUFQR-UHFFFAOYSA-N
XLogP3.91
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-acetyl-2-cyano-3,4-dimethylphenyl) 4-methylbenzoate?
The IUPAC name of (6-acetyl-2-cyano-3,4-dimethylphenyl) 4-methylbenzoate (CID 71484702) is (6-acetyl-2-cyano-3,4-dimethylphenyl) 4-methylbenzoate.
What is the SMILES notation for (6-acetyl-2-cyano-3,4-dimethylphenyl) 4-methylbenzoate?
The canonical SMILES for (6-acetyl-2-cyano-3,4-dimethylphenyl) 4-methylbenzoate is CC(=O)c1cc(C)c(C)c(C#N)c1OC(=O)c1ccc(C)cc1.
What is the InChIKey of (6-acetyl-2-cyano-3,4-dimethylphenyl) 4-methylbenzoate?
The InChIKey is JRSWRPBAHTUFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3/c1-11-5-7-15(8-6-11)19(22)23-18-16(14(4)21)9-12(2)13(3)17(18)10-20/h5-9H,1-4H3.
What are the key properties of (6-acetyl-2-cyano-3,4-dimethylphenyl) 4-methylbenzoate?
(6-acetyl-2-cyano-3,4-dimethylphenyl) 4-methylbenzoate has a molecular weight of 307.35 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-acetyl-2-cyano-3,4-dimethylphenyl) 4-methylbenzoate is sourced from PubChem (CID 71484702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).