(3-tert-butyl-4-hydroxyphenyl) 2-phenylacetate

C18H20O3 — CID 836845

IUPAC(3-tert-butyl-4-hydroxyphenyl) 2-phenylacetate
SMILESCC(C)(C)c1cc(OC(=O)Cc2ccccc2)ccc1O
InChIInChI=1S/C18H20O3/c1-18(2,3)15-12-14(9-10-16(15)19)21-17(20)11-13-7-5-4-6-8-13/h4-10,12,19H,11H2,1-3H3
InChIKeyHZTVHRPQCSXXGM-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.84
Rot. Bonds3

About (3-tert-butyl-4-hydroxyphenyl) 2-phenylacetate

(3-tert-butyl-4-hydroxyphenyl) 2-phenylacetate (PubChem CID 836845) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is (3-tert-butyl-4-hydroxyphenyl) 2-phenylacetate.

Molecular Properties

Compound Name(3-tert-butyl-4-hydroxyphenyl) 2-phenylacetate
PubChem CID836845
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Name(3-tert-butyl-4-hydroxyphenyl) 2-phenylacetate
SMILESCC(C)(C)c1cc(OC(=O)Cc2ccccc2)ccc1O
InChIInChI=1S/C18H20O3/c1-18(2,3)15-12-14(9-10-16(15)19)21-17(20)11-13-7-5-4-6-8-13/h4-10,12,19H,11H2,1-3H3
InChIKeyHZTVHRPQCSXXGM-UHFFFAOYSA-N
XLogP3.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-chloro-3-methylphenyl) 2-phenylacetate
CID 962569
phenyl 2-phenylacetate;zinc
CID 70522084
(4-tert-butyl-3-hydroxyphenyl) hydrogen carbonate
CID 87705935
barium(2+);hydride;phenyl 2-phenylacetate
CID 174636717
2-tert-butyl-4-(3-tert-butyl-4-hydroxyphenoxy)phenol
CID 18178010
(4-propan-2-ylphenyl) 2-phenylacetate
CID 917902
(2-hydroxyphenyl) 2-phenylacetate
CID 91699546
benzyl-[(3-tert-butyl-4-hydroxyphenyl)methyl]-methylsulfanium
CID 157447963
phenyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 139663069
2-tert-butyl-4-methoxyphenol;ethane
CID 91123159
[4-(2-phenylpropan-2-yl)phenyl] 2-(4-methoxyphenyl)acetate
CID 4185935
[3-[[acetyl(benzyl)amino]methyl]-4-hydroxyphenyl] acetate
CID 165350406

Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-4-hydroxyphenyl) 2-phenylacetate?
The IUPAC name of (3-tert-butyl-4-hydroxyphenyl) 2-phenylacetate (CID 836845) is (3-tert-butyl-4-hydroxyphenyl) 2-phenylacetate.
What is the SMILES notation for (3-tert-butyl-4-hydroxyphenyl) 2-phenylacetate?
The canonical SMILES for (3-tert-butyl-4-hydroxyphenyl) 2-phenylacetate is CC(C)(C)c1cc(OC(=O)Cc2ccccc2)ccc1O.
What is the InChIKey of (3-tert-butyl-4-hydroxyphenyl) 2-phenylacetate?
The InChIKey is HZTVHRPQCSXXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3/c1-18(2,3)15-12-14(9-10-16(15)19)21-17(20)11-13-7-5-4-6-8-13/h4-10,12,19H,11H2,1-3H3.
What are the key properties of (3-tert-butyl-4-hydroxyphenyl) 2-phenylacetate?
(3-tert-butyl-4-hydroxyphenyl) 2-phenylacetate has a molecular weight of 284.36 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-4-hydroxyphenyl) 2-phenylacetate is sourced from PubChem (CID 836845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).