(4-benzoyl-2-tert-butylphenyl) 2-hydroxyprop-2-enoate

C20H20O4 — CID 122460732

IUPAC(4-benzoyl-2-tert-butylphenyl) 2-hydroxyprop-2-enoate
SMILESC=C(O)C(=O)Oc1ccc(C(=O)c2ccccc2)cc1C(C)(C)C
InChIInChI=1S/C20H20O4/c1-13(21)19(23)24-17-11-10-15(12-16(17)20(2,3)4)18(22)14-8-6-5-7-9-14/h5-12,21H,1H2,2-4H3
InChIKeyJBHGHLJTYCHNLV-UHFFFAOYSA-N
MW324.38 g/mol
LogP4.19
Rot. Bonds4

About (4-benzoyl-2-tert-butylphenyl) 2-hydroxyprop-2-enoate

(4-benzoyl-2-tert-butylphenyl) 2-hydroxyprop-2-enoate (PubChem CID 122460732) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is (4-benzoyl-2-tert-butylphenyl) 2-hydroxyprop-2-enoate.

Molecular Properties

Compound Name(4-benzoyl-2-tert-butylphenyl) 2-hydroxyprop-2-enoate
PubChem CID122460732
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Name(4-benzoyl-2-tert-butylphenyl) 2-hydroxyprop-2-enoate
SMILESC=C(O)C(=O)Oc1ccc(C(=O)c2ccccc2)cc1C(C)(C)C
InChIInChI=1S/C20H20O4/c1-13(21)19(23)24-17-11-10-15(12-16(17)20(2,3)4)18(22)14-8-6-5-7-9-14/h5-12,21H,1H2,2-4H3
InChIKeyJBHGHLJTYCHNLV-UHFFFAOYSA-N
XLogP4.19
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-tert-butyl-4-ethylphenyl) benzoate
CID 146420995
bis(3-tert-butyl-4-hydroxyphenyl)methanone
CID 57066598
2,2-dimethylpropane;diphenylmethanone
CID 159191976
(2-tert-butylphenyl) benzoate
CID 734595
[3-(2-ethoxybutan-2-yl)-4-methoxyphenyl]-phenylmethanone
CID 170274723
(2-tert-butyl-4-methylphenyl) 2-methylprop-2-enoate
CID 19934094
(3-tert-butyl-4-methoxyphenyl)-(2-fluorophenyl)methanone
CID 82073359
benzoyloxymethyl 3-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxybenzoate
CID 67706731
(4-aminophenyl)-[3-tert-butyl-4-(2-methylpropoxy)phenyl]methanone
CID 82263950
(4-benzoylphenyl) 2-(2-tert-butylphenoxy)acetate
CID 43910968
2-(3-tert-butyl-4-hydroxybenzoyl)benzoic acid
CID 139838866
(3-benzoylphenyl)-phenylmethanone;ethane
CID 145125865

Frequently Asked Questions

What is the IUPAC name of (4-benzoyl-2-tert-butylphenyl) 2-hydroxyprop-2-enoate?
The IUPAC name of (4-benzoyl-2-tert-butylphenyl) 2-hydroxyprop-2-enoate (CID 122460732) is (4-benzoyl-2-tert-butylphenyl) 2-hydroxyprop-2-enoate.
What is the SMILES notation for (4-benzoyl-2-tert-butylphenyl) 2-hydroxyprop-2-enoate?
The canonical SMILES for (4-benzoyl-2-tert-butylphenyl) 2-hydroxyprop-2-enoate is C=C(O)C(=O)Oc1ccc(C(=O)c2ccccc2)cc1C(C)(C)C.
What is the InChIKey of (4-benzoyl-2-tert-butylphenyl) 2-hydroxyprop-2-enoate?
The InChIKey is JBHGHLJTYCHNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O4/c1-13(21)19(23)24-17-11-10-15(12-16(17)20(2,3)4)18(22)14-8-6-5-7-9-14/h5-12,21H,1H2,2-4H3.
What are the key properties of (4-benzoyl-2-tert-butylphenyl) 2-hydroxyprop-2-enoate?
(4-benzoyl-2-tert-butylphenyl) 2-hydroxyprop-2-enoate has a molecular weight of 324.38 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoyl-2-tert-butylphenyl) 2-hydroxyprop-2-enoate is sourced from PubChem (CID 122460732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).