(3,5-dimethylphenyl) 4-propan-2-ylbenzoate

C18H20O2 — CID 1406526

IUPAC(3,5-dimethylphenyl) 4-propan-2-ylbenzoate
SMILESCc1cc(C)cc(OC(=O)c2ccc(C(C)C)cc2)c1
InChIInChI=1S/C18H20O2/c1-12(2)15-5-7-16(8-6-15)18(19)20-17-10-13(3)9-14(4)11-17/h5-12H,1-4H3
InChIKeyNZJXYGLTWMGEAI-UHFFFAOYSA-N
MW268.36 g/mol
LogP4.65
Rot. Bonds3

About (3,5-dimethylphenyl) 4-propan-2-ylbenzoate

(3,5-dimethylphenyl) 4-propan-2-ylbenzoate (PubChem CID 1406526) has the molecular formula C18H20O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is (3,5-dimethylphenyl) 4-propan-2-ylbenzoate.

Molecular Properties

Compound Name(3,5-dimethylphenyl) 4-propan-2-ylbenzoate
PubChem CID1406526
Molecular FormulaC18H20O2
Molecular Weight268.36 g/mol
Exact Mass268.15
IUPAC Name(3,5-dimethylphenyl) 4-propan-2-ylbenzoate
SMILESCc1cc(C)cc(OC(=O)c2ccc(C(C)C)cc2)c1
InChIInChI=1S/C18H20O2/c1-12(2)15-5-7-16(8-6-15)18(19)20-17-10-13(3)9-14(4)11-17/h5-12H,1-4H3
InChIKeyNZJXYGLTWMGEAI-UHFFFAOYSA-N
XLogP4.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 54.65
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-methylphenyl) 4-propan-2-ylbenzoate
CID 1406523
(3-methyl-5-propan-2-ylphenyl) 3,5-dichlorobenzoate
CID 2445360
4-O-(3,5-dimethylphenyl) 1-O-(4-propan-2-ylphenyl) butanedioate
CID 91733730
(3,5-dimethylphenyl) 4-cyanobenzoate
CID 4812788
(4-ethylphenyl) 4-propan-2-ylbenzoate
CID 1406527
bis(4-propan-2-ylphenyl) benzene-1,3-dicarboxylate
CID 91739884
(4-propan-2-ylphenyl) 3-iodo-4-methylbenzoate
CID 4636381
(3,5-dimethylphenyl) 4-(2-methoxyethoxy)benzoate
CID 23012902
(2-tert-butyl-4-methylphenyl) 4-propan-2-ylbenzoate
CID 2071946
4-O-(3,5-dimethylphenyl) 1-O-pentyl benzene-1,4-dicarboxylate
CID 91735468
(2-methyl-5-propan-2-ylphenyl) 4-chlorobenzoate
CID 836524
(3-methyl-5-propan-2-ylphenyl) 4-amino-2-hydroxybenzoate
CID 21148127

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl) 4-propan-2-ylbenzoate?
The IUPAC name of (3,5-dimethylphenyl) 4-propan-2-ylbenzoate (CID 1406526) is (3,5-dimethylphenyl) 4-propan-2-ylbenzoate.
What is the SMILES notation for (3,5-dimethylphenyl) 4-propan-2-ylbenzoate?
The canonical SMILES for (3,5-dimethylphenyl) 4-propan-2-ylbenzoate is Cc1cc(C)cc(OC(=O)c2ccc(C(C)C)cc2)c1.
What is the InChIKey of (3,5-dimethylphenyl) 4-propan-2-ylbenzoate?
The InChIKey is NZJXYGLTWMGEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2/c1-12(2)15-5-7-16(8-6-15)18(19)20-17-10-13(3)9-14(4)11-17/h5-12H,1-4H3.
What are the key properties of (3,5-dimethylphenyl) 4-propan-2-ylbenzoate?
(3,5-dimethylphenyl) 4-propan-2-ylbenzoate has a molecular weight of 268.36 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl) 4-propan-2-ylbenzoate is sourced from PubChem (CID 1406526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).