(5-methyl-2-propan-2-ylphenyl) 2-[4-(2-methylpropyl)phenyl]propanoate

C23H30O2 — CID 70682843

IUPAC(5-methyl-2-propan-2-ylphenyl) 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCc1ccc(C(C)C)c(OC(=O)C(C)c2ccc(CC(C)C)cc2)c1
InChIInChI=1S/C23H30O2/c1-15(2)13-19-8-10-20(11-9-19)18(6)23(24)25-22-14-17(5)7-12-21(22)16(3)4/h7-12,14-16,18H,13H2,1-6H3
InChIKeyCFZDQYWRTXZXFE-UHFFFAOYSA-N
MW338.49 g/mol
LogP6.03
Rot. Bonds6

About (5-methyl-2-propan-2-ylphenyl) 2-[4-(2-methylpropyl)phenyl]propanoate

(5-methyl-2-propan-2-ylphenyl) 2-[4-(2-methylpropyl)phenyl]propanoate (PubChem CID 70682843) has the molecular formula C23H30O2 and a molecular weight of 338.49 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylphenyl) 2-[4-(2-methylpropyl)phenyl]propanoate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylphenyl) 2-[4-(2-methylpropyl)phenyl]propanoate
PubChem CID70682843
Molecular FormulaC23H30O2
Molecular Weight338.49 g/mol
Exact Mass338.22
IUPAC Name(5-methyl-2-propan-2-ylphenyl) 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCc1ccc(C(C)C)c(OC(=O)C(C)c2ccc(CC(C)C)cc2)c1
InChIInChI=1S/C23H30O2/c1-15(2)13-19-8-10-20(11-9-19)18(6)23(24)25-22-14-17(5)7-12-21(22)16(3)4/h7-12,14-16,18H,13H2,1-6H3
InChIKeyCFZDQYWRTXZXFE-UHFFFAOYSA-N
XLogP6.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.49
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylphenyl) 2-[4-(2-methylpropyl)phenyl]propanoate?
The IUPAC name of (5-methyl-2-propan-2-ylphenyl) 2-[4-(2-methylpropyl)phenyl]propanoate (CID 70682843) is (5-methyl-2-propan-2-ylphenyl) 2-[4-(2-methylpropyl)phenyl]propanoate.
What is the SMILES notation for (5-methyl-2-propan-2-ylphenyl) 2-[4-(2-methylpropyl)phenyl]propanoate?
The canonical SMILES for (5-methyl-2-propan-2-ylphenyl) 2-[4-(2-methylpropyl)phenyl]propanoate is Cc1ccc(C(C)C)c(OC(=O)C(C)c2ccc(CC(C)C)cc2)c1.
What is the InChIKey of (5-methyl-2-propan-2-ylphenyl) 2-[4-(2-methylpropyl)phenyl]propanoate?
The InChIKey is CFZDQYWRTXZXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O2/c1-15(2)13-19-8-10-20(11-9-19)18(6)23(24)25-22-14-17(5)7-12-21(22)16(3)4/h7-12,14-16,18H,13H2,1-6H3.
What are the key properties of (5-methyl-2-propan-2-ylphenyl) 2-[4-(2-methylpropyl)phenyl]propanoate?
(5-methyl-2-propan-2-ylphenyl) 2-[4-(2-methylpropyl)phenyl]propanoate has a molecular weight of 338.49 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylphenyl) 2-[4-(2-methylpropyl)phenyl]propanoate is sourced from PubChem (CID 70682843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).