(2-tert-butyl-4-methylphenyl) 4-propan-2-ylbenzoate

C21H26O2 — CID 2071946

IUPAC(2-tert-butyl-4-methylphenyl) 4-propan-2-ylbenzoate
SMILESCc1ccc(OC(=O)c2ccc(C(C)C)cc2)c(C(C)(C)C)c1
InChIInChI=1S/C21H26O2/c1-14(2)16-8-10-17(11-9-16)20(22)23-19-12-7-15(3)13-18(19)21(4,5)6/h7-14H,1-6H3
InChIKeyKCNOXMZJCLAMHT-UHFFFAOYSA-N
MW310.44 g/mol
LogP5.64
Rot. Bonds3

About (2-tert-butyl-4-methylphenyl) 4-propan-2-ylbenzoate

(2-tert-butyl-4-methylphenyl) 4-propan-2-ylbenzoate (PubChem CID 2071946) has the molecular formula C21H26O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is (2-tert-butyl-4-methylphenyl) 4-propan-2-ylbenzoate.

Molecular Properties

Compound Name(2-tert-butyl-4-methylphenyl) 4-propan-2-ylbenzoate
PubChem CID2071946
Molecular FormulaC21H26O2
Molecular Weight310.44 g/mol
Exact Mass310.19
IUPAC Name(2-tert-butyl-4-methylphenyl) 4-propan-2-ylbenzoate
SMILESCc1ccc(OC(=O)c2ccc(C(C)C)cc2)c(C(C)(C)C)c1
InChIInChI=1S/C21H26O2/c1-14(2)16-8-10-17(11-9-16)20(22)23-19-12-7-15(3)13-18(19)21(4,5)6/h7-14H,1-6H3
InChIKeyKCNOXMZJCLAMHT-UHFFFAOYSA-N
XLogP5.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.44
LogP ≤ 55.64
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

(4-bromo-2-tert-butylphenyl) 4-methylbenzoate
CID 17074458
(4-methylphenyl) 4-propan-2-ylbenzoate
CID 1406523
(3,5-dimethylphenyl) 4-propan-2-ylbenzoate
CID 1406526
[2,5-ditert-butyl-4-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate
CID 2800246
(2-tert-butyl-4-methylphenyl) 2-methoxyacetate
CID 19184240
(2-tert-butyl-4-methylphenyl) 2-methylprop-2-enoate
CID 19934094
(4-bromo-2-tert-butylphenyl) 4-propan-2-yloxybenzoate
CID 17074482
tert-butyl 2-(2-tert-butyl-4-methylphenoxy)propanoate
CID 66339013
(2-methyl-5-propan-2-ylphenyl) 4-chlorobenzoate
CID 836524
2-(2-tert-butyl-4-methylphenoxy)propanoyl chloride
CID 82042146
[3-tert-butyl-4-(4-ethylbenzoyl)oxyphenyl] 4-ethylbenzoate;ethane
CID 91445499
(7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl) 4-methylbenzoate
CID 171426443

Frequently Asked Questions

What is the IUPAC name of (2-tert-butyl-4-methylphenyl) 4-propan-2-ylbenzoate?
The IUPAC name of (2-tert-butyl-4-methylphenyl) 4-propan-2-ylbenzoate (CID 2071946) is (2-tert-butyl-4-methylphenyl) 4-propan-2-ylbenzoate.
What is the SMILES notation for (2-tert-butyl-4-methylphenyl) 4-propan-2-ylbenzoate?
The canonical SMILES for (2-tert-butyl-4-methylphenyl) 4-propan-2-ylbenzoate is Cc1ccc(OC(=O)c2ccc(C(C)C)cc2)c(C(C)(C)C)c1.
What is the InChIKey of (2-tert-butyl-4-methylphenyl) 4-propan-2-ylbenzoate?
The InChIKey is KCNOXMZJCLAMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O2/c1-14(2)16-8-10-17(11-9-16)20(22)23-19-12-7-15(3)13-18(19)21(4,5)6/h7-14H,1-6H3.
What are the key properties of (2-tert-butyl-4-methylphenyl) 4-propan-2-ylbenzoate?
(2-tert-butyl-4-methylphenyl) 4-propan-2-ylbenzoate has a molecular weight of 310.44 g/mol, XLogP of 5.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyl-4-methylphenyl) 4-propan-2-ylbenzoate is sourced from PubChem (CID 2071946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).