[3-(3-acetyloxy-2-propan-2-ylphenyl)phenyl] acetate

C19H20O4 — CID 68948751

IUPAC[3-(3-acetyloxy-2-propan-2-ylphenyl)phenyl] acetate
SMILESCC(=O)Oc1cccc(-c2cccc(OC(C)=O)c2C(C)C)c1
InChIInChI=1S/C19H20O4/c1-12(2)19-17(9-6-10-18(19)23-14(4)21)15-7-5-8-16(11-15)22-13(3)20/h5-12H,1-4H3
InChIKeyDAZBARZNDUTJQD-UHFFFAOYSA-N
MW312.37 g/mol
LogP4.33
Rot. Bonds4

About [3-(3-acetyloxy-2-propan-2-ylphenyl)phenyl] acetate

[3-(3-acetyloxy-2-propan-2-ylphenyl)phenyl] acetate (PubChem CID 68948751) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is [3-(3-acetyloxy-2-propan-2-ylphenyl)phenyl] acetate.

Molecular Properties

Compound Name[3-(3-acetyloxy-2-propan-2-ylphenyl)phenyl] acetate
PubChem CID68948751
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Name[3-(3-acetyloxy-2-propan-2-ylphenyl)phenyl] acetate
SMILESCC(=O)Oc1cccc(-c2cccc(OC(C)=O)c2C(C)C)c1
InChIInChI=1S/C19H20O4/c1-12(2)19-17(9-6-10-18(19)23-14(4)21)15-7-5-8-16(11-15)22-13(3)20/h5-12H,1-4H3
InChIKeyDAZBARZNDUTJQD-UHFFFAOYSA-N
XLogP4.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-phenyl-2-propan-2-ylphenyl) acetate
CID 69300193
[3-[3-(2-methylpropoxy)phenyl]phenyl] acetate
CID 91802880
[3-(1-hydroxyethyl)phenyl] acetate
CID 11030413
(1,3-dibromoazulen-5-yl) acetate
CID 23261467
[3-(4-formylphenyl)phenyl] acetate
CID 86180211
(2-chloro-3-phenylphenyl) acetate
CID 54501671
[3-(6-methoxynaphthalen-2-yl)phenyl] acetate
CID 57307184
[2,3-di(propan-2-yloxy)phenyl] acetate
CID 19833391
[2-(3-methylphenyl)phenyl] 2-methylpropanoate
CID 170389362
[4-amino-3-(3-aminophenyl)phenyl] acetate
CID 68787000
2-[3-(2-methylphenyl)phenoxy]propanoic acid
CID 82044805
[3-[(1R)-1-(dimethylamino)ethyl]phenyl] acetate
CID 59825274

Frequently Asked Questions

What is the IUPAC name of [3-(3-acetyloxy-2-propan-2-ylphenyl)phenyl] acetate?
The IUPAC name of [3-(3-acetyloxy-2-propan-2-ylphenyl)phenyl] acetate (CID 68948751) is [3-(3-acetyloxy-2-propan-2-ylphenyl)phenyl] acetate.
What is the SMILES notation for [3-(3-acetyloxy-2-propan-2-ylphenyl)phenyl] acetate?
The canonical SMILES for [3-(3-acetyloxy-2-propan-2-ylphenyl)phenyl] acetate is CC(=O)Oc1cccc(-c2cccc(OC(C)=O)c2C(C)C)c1.
What is the InChIKey of [3-(3-acetyloxy-2-propan-2-ylphenyl)phenyl] acetate?
The InChIKey is DAZBARZNDUTJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4/c1-12(2)19-17(9-6-10-18(19)23-14(4)21)15-7-5-8-16(11-15)22-13(3)20/h5-12H,1-4H3.
What are the key properties of [3-(3-acetyloxy-2-propan-2-ylphenyl)phenyl] acetate?
[3-(3-acetyloxy-2-propan-2-ylphenyl)phenyl] acetate has a molecular weight of 312.37 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-acetyloxy-2-propan-2-ylphenyl)phenyl] acetate is sourced from PubChem (CID 68948751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).