(2,3-dimethylphenyl) 4-tert-butylbenzoate

C19H22O2 — CID 4927352

IUPAC(2,3-dimethylphenyl) 4-tert-butylbenzoate
SMILESCc1cccc(OC(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIInChI=1S/C19H22O2/c1-13-7-6-8-17(14(13)2)21-18(20)15-9-11-16(12-10-15)19(3,4)5/h6-12H,1-5H3
InChIKeyRCXXWEFUOSMWSK-UHFFFAOYSA-N
MW282.38 g/mol
LogP4.82
Rot. Bonds2

About (2,3-dimethylphenyl) 4-tert-butylbenzoate

(2,3-dimethylphenyl) 4-tert-butylbenzoate (PubChem CID 4927352) has the molecular formula C19H22O2 and a molecular weight of 282.38 g/mol. Its IUPAC name is (2,3-dimethylphenyl) 4-tert-butylbenzoate.

Molecular Properties

Compound Name(2,3-dimethylphenyl) 4-tert-butylbenzoate
PubChem CID4927352
Molecular FormulaC19H22O2
Molecular Weight282.38 g/mol
Exact Mass282.16
IUPAC Name(2,3-dimethylphenyl) 4-tert-butylbenzoate
SMILESCc1cccc(OC(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIInChI=1S/C19H22O2/c1-13-7-6-8-17(14(13)2)21-18(20)15-9-11-16(12-10-15)19(3,4)5/h6-12H,1-5H3
InChIKeyRCXXWEFUOSMWSK-UHFFFAOYSA-N
XLogP4.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2,3-dimethylphenyl) 4-fluorobenzoate
CID 837549
(2,3-dimethylphenyl) 4-phenylbenzoate
CID 1228166
(2,3-dimethylphenyl) 4-(2-methoxyethoxy)benzoate
CID 23012904
bis(2,3-dimethylphenyl) carbonate
CID 23435013
4-(2,3,4-trimethylphenoxy)carbonylbenzoic acid
CID 159274325
(2,3-dimethylphenyl) 6-[1-[6-(2,3-dimethylphenoxy)carbonylnaphthalen-2-yl]oxyethoxy]naphthalene-2-carboxylate
CID 141401303
phenyl 4-tert-butylbenzoate
CID 733785
(2,3-dimethylphenyl) 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 9324325
(4-tert-butylphenyl) 4-tert-butylbenzoate;ethane
CID 157202631
bis(2,3-dimethylphenyl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 142747983
(4-tert-butylbenzoyl) 2-methylbenzoate
CID 175426227
1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-(2,3-dimethylphenoxy)ethanone
CID 108535718

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethylphenyl) 4-tert-butylbenzoate?
The IUPAC name of (2,3-dimethylphenyl) 4-tert-butylbenzoate (CID 4927352) is (2,3-dimethylphenyl) 4-tert-butylbenzoate.
What is the SMILES notation for (2,3-dimethylphenyl) 4-tert-butylbenzoate?
The canonical SMILES for (2,3-dimethylphenyl) 4-tert-butylbenzoate is Cc1cccc(OC(=O)c2ccc(C(C)(C)C)cc2)c1C.
What is the InChIKey of (2,3-dimethylphenyl) 4-tert-butylbenzoate?
The InChIKey is RCXXWEFUOSMWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O2/c1-13-7-6-8-17(14(13)2)21-18(20)15-9-11-16(12-10-15)19(3,4)5/h6-12H,1-5H3.
What are the key properties of (2,3-dimethylphenyl) 4-tert-butylbenzoate?
(2,3-dimethylphenyl) 4-tert-butylbenzoate has a molecular weight of 282.38 g/mol, XLogP of 4.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethylphenyl) 4-tert-butylbenzoate is sourced from PubChem (CID 4927352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).