phenyl 2-[4-(4-propan-2-ylphenoxy)phenyl]acetate

C23H22O3 — CID 158472100

IUPACphenyl 2-[4-(4-propan-2-ylphenoxy)phenyl]acetate
SMILESCC(C)c1ccc(Oc2ccc(CC(=O)Oc3ccccc3)cc2)cc1
InChIInChI=1S/C23H22O3/c1-17(2)19-10-14-22(15-11-19)25-21-12-8-18(9-13-21)16-23(24)26-20-6-4-3-5-7-20/h3-15,17H,16H2,1-2H3
InChIKeyHGLYBIYFLFTQQN-UHFFFAOYSA-N
MW346.43 g/mol
LogP5.75
Rot. Bonds6

About phenyl 2-[4-(4-propan-2-ylphenoxy)phenyl]acetate

phenyl 2-[4-(4-propan-2-ylphenoxy)phenyl]acetate (PubChem CID 158472100) has the molecular formula C23H22O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is phenyl 2-[4-(4-propan-2-ylphenoxy)phenyl]acetate.

Molecular Properties

Compound Namephenyl 2-[4-(4-propan-2-ylphenoxy)phenyl]acetate
PubChem CID158472100
Molecular FormulaC23H22O3
Molecular Weight346.43 g/mol
Exact Mass346.16
IUPAC Namephenyl 2-[4-(4-propan-2-ylphenoxy)phenyl]acetate
SMILESCC(C)c1ccc(Oc2ccc(CC(=O)Oc3ccccc3)cc2)cc1
InChIInChI=1S/C23H22O3/c1-17(2)19-10-14-22(15-11-19)25-21-12-8-18(9-13-21)16-23(24)26-20-6-4-3-5-7-20/h3-15,17H,16H2,1-2H3
InChIKeyHGLYBIYFLFTQQN-UHFFFAOYSA-N
XLogP5.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.43
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 phenyl 2-[4-(4-propan-2-ylphenoxy)phenyl]acetate?
The IUPAC name of phenyl 2-[4-(4-propan-2-ylphenoxy)phenyl]acetate (CID 158472100) is phenyl 2-[4-(4-propan-2-ylphenoxy)phenyl]acetate.
What is the SMILES notation for phenyl 2-[4-(4-propan-2-ylphenoxy)phenyl]acetate?
The canonical SMILES for phenyl 2-[4-(4-propan-2-ylphenoxy)phenyl]acetate is CC(C)c1ccc(Oc2ccc(CC(=O)Oc3ccccc3)cc2)cc1.
What is the InChIKey of phenyl 2-[4-(4-propan-2-ylphenoxy)phenyl]acetate?
The InChIKey is HGLYBIYFLFTQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O3/c1-17(2)19-10-14-22(15-11-19)25-21-12-8-18(9-13-21)16-23(24)26-20-6-4-3-5-7-20/h3-15,17H,16H2,1-2H3.
What are the key properties of phenyl 2-[4-(4-propan-2-ylphenoxy)phenyl]acetate?
phenyl 2-[4-(4-propan-2-ylphenoxy)phenyl]acetate has a molecular weight of 346.43 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[4-(4-propan-2-ylphenoxy)phenyl]acetate is sourced from PubChem (CID 158472100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).