(4-tert-butylbenzoyl) 2-methylbenzoate

C19H20O3 — CID 175426227

IUPAC(4-tert-butylbenzoyl) 2-methylbenzoate
SMILESCc1ccccc1C(=O)OC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H20O3/c1-13-7-5-6-8-16(13)18(21)22-17(20)14-9-11-15(12-10-14)19(2,3)4/h5-12H,1-4H3
InChIKeyJLTFDNBPUJZLET-UHFFFAOYSA-N
MW296.37 g/mol
LogP4.29
Rot. Bonds2

About (4-tert-butylbenzoyl) 2-methylbenzoate

(4-tert-butylbenzoyl) 2-methylbenzoate (PubChem CID 175426227) has the molecular formula C19H20O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is (4-tert-butylbenzoyl) 2-methylbenzoate.

Molecular Properties

Compound Name(4-tert-butylbenzoyl) 2-methylbenzoate
PubChem CID175426227
Molecular FormulaC19H20O3
Molecular Weight296.37 g/mol
Exact Mass296.14
IUPAC Name(4-tert-butylbenzoyl) 2-methylbenzoate
SMILESCc1ccccc1C(=O)OC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H20O3/c1-13-7-5-6-8-16(13)18(21)22-17(20)14-9-11-15(12-10-14)19(2,3)4/h5-12H,1-4H3
InChIKeyJLTFDNBPUJZLET-UHFFFAOYSA-N
XLogP4.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylbenzoyl) 2-methylbenzoate?
The IUPAC name of (4-tert-butylbenzoyl) 2-methylbenzoate (CID 175426227) is (4-tert-butylbenzoyl) 2-methylbenzoate.
What is the SMILES notation for (4-tert-butylbenzoyl) 2-methylbenzoate?
The canonical SMILES for (4-tert-butylbenzoyl) 2-methylbenzoate is Cc1ccccc1C(=O)OC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (4-tert-butylbenzoyl) 2-methylbenzoate?
The InChIKey is JLTFDNBPUJZLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O3/c1-13-7-5-6-8-16(13)18(21)22-17(20)14-9-11-15(12-10-14)19(2,3)4/h5-12H,1-4H3.
What are the key properties of (4-tert-butylbenzoyl) 2-methylbenzoate?
(4-tert-butylbenzoyl) 2-methylbenzoate has a molecular weight of 296.37 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylbenzoyl) 2-methylbenzoate is sourced from PubChem (CID 175426227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).