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

C17H18O2 — CID 1406523

IUPAC(4-methylphenyl) 4-propan-2-ylbenzoate
SMILESCc1ccc(OC(=O)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C17H18O2/c1-12(2)14-6-8-15(9-7-14)17(18)19-16-10-4-13(3)5-11-16/h4-12H,1-3H3
InChIKeyLCVKWLZRAFZWEI-UHFFFAOYSA-N
MW254.33 g/mol
LogP4.34
Rot. Bonds3

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

(4-methylphenyl) 4-propan-2-ylbenzoate (PubChem CID 1406523) has the molecular formula C17H18O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is (4-methylphenyl) 4-propan-2-ylbenzoate.

Molecular Properties

Compound Name(4-methylphenyl) 4-propan-2-ylbenzoate
PubChem CID1406523
Molecular FormulaC17H18O2
Molecular Weight254.33 g/mol
Exact Mass254.13
IUPAC Name(4-methylphenyl) 4-propan-2-ylbenzoate
SMILESCc1ccc(OC(=O)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C17H18O2/c1-12(2)14-6-8-15(9-7-14)17(18)19-16-10-4-13(3)5-11-16/h4-12H,1-3H3
InChIKeyLCVKWLZRAFZWEI-UHFFFAOYSA-N
XLogP4.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 54.34
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-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
(3,5-dimethylphenyl) 4-propan-2-ylbenzoate
CID 1406526
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
(4-ethylphenyl) 4-propan-2-ylbenzoate
CID 1406527
ethane;[4-(4-methylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 91606388
methane;(4-methylphenyl) 4-chlorobenzoate
CID 158517384
[4-(4-methylphenyl)phenyl] 4-[2-(4-methylphenyl)-2-oxoacetyl]benzoate
CID 162123993
bis(4-propan-2-ylphenyl) benzene-1,3-dicarboxylate
CID 91739884
(4-methylphenyl) 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate
CID 59193574
(4-propan-2-ylphenyl) 3-iodo-4-methylbenzoate
CID 4636381
tris(4-methylphenyl) benzene-1,3,5-tricarboxylate
CID 54080093

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 4-propan-2-ylbenzoate?
The IUPAC name of (4-methylphenyl) 4-propan-2-ylbenzoate (CID 1406523) is (4-methylphenyl) 4-propan-2-ylbenzoate.
What is the SMILES notation for (4-methylphenyl) 4-propan-2-ylbenzoate?
The canonical SMILES for (4-methylphenyl) 4-propan-2-ylbenzoate is Cc1ccc(OC(=O)c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of (4-methylphenyl) 4-propan-2-ylbenzoate?
The InChIKey is LCVKWLZRAFZWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2/c1-12(2)14-6-8-15(9-7-14)17(18)19-16-10-4-13(3)5-11-16/h4-12H,1-3H3.
What are the key properties of (4-methylphenyl) 4-propan-2-ylbenzoate?
(4-methylphenyl) 4-propan-2-ylbenzoate has a molecular weight of 254.33 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 4-propan-2-ylbenzoate is sourced from PubChem (CID 1406523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).