(4-propan-2-ylphenyl) 2-(4-methylphenoxy)acetate

C18H20O3 — CID 723907

IUPAC(4-propan-2-ylphenyl) 2-(4-methylphenoxy)acetate
SMILESCc1ccc(OCC(=O)Oc2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C18H20O3/c1-13(2)15-6-10-17(11-7-15)21-18(19)12-20-16-8-4-14(3)5-9-16/h4-11,13H,12H2,1-3H3
InChIKeyNVSRLYKKMQHQJM-UHFFFAOYSA-N
MW284.36 g/mol
LogP4.10
Rot. Bonds5

About (4-propan-2-ylphenyl) 2-(4-methylphenoxy)acetate

(4-propan-2-ylphenyl) 2-(4-methylphenoxy)acetate (PubChem CID 723907) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is (4-propan-2-ylphenyl) 2-(4-methylphenoxy)acetate.

Molecular Properties

Compound Name(4-propan-2-ylphenyl) 2-(4-methylphenoxy)acetate
PubChem CID723907
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Name(4-propan-2-ylphenyl) 2-(4-methylphenoxy)acetate
SMILESCc1ccc(OCC(=O)Oc2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C18H20O3/c1-13(2)15-6-10-17(11-7-15)21-18(19)12-20-16-8-4-14(3)5-9-16/h4-11,13H,12H2,1-3H3
InChIKeyNVSRLYKKMQHQJM-UHFFFAOYSA-N
XLogP4.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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LT175
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4-Ethylphenyl acetate
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Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylphenyl) 2-(4-methylphenoxy)acetate?
The IUPAC name of (4-propan-2-ylphenyl) 2-(4-methylphenoxy)acetate (CID 723907) is (4-propan-2-ylphenyl) 2-(4-methylphenoxy)acetate.
What is the SMILES notation for (4-propan-2-ylphenyl) 2-(4-methylphenoxy)acetate?
The canonical SMILES for (4-propan-2-ylphenyl) 2-(4-methylphenoxy)acetate is Cc1ccc(OCC(=O)Oc2ccc(C(C)C)cc2)cc1.
What is the InChIKey of (4-propan-2-ylphenyl) 2-(4-methylphenoxy)acetate?
The InChIKey is NVSRLYKKMQHQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3/c1-13(2)15-6-10-17(11-7-15)21-18(19)12-20-16-8-4-14(3)5-9-16/h4-11,13H,12H2,1-3H3.
What are the key properties of (4-propan-2-ylphenyl) 2-(4-methylphenoxy)acetate?
(4-propan-2-ylphenyl) 2-(4-methylphenoxy)acetate has a molecular weight of 284.36 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylphenyl) 2-(4-methylphenoxy)acetate is sourced from PubChem (CID 723907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).