2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid

C24H28O4 — CID 139632954

IUPAC2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid
SMILESCC(C)(C)c1cc(C(=O)C=Cc2ccccc2C(=O)O)cc(C(C)(C)C)c1O
InChIInChI=1S/C24H28O4/c1-23(2,3)18-13-16(14-19(21(18)26)24(4,5)6)20(25)12-11-15-9-7-8-10-17(15)22(27)28/h7-14,26H,1-6H3,(H,27,28)
InChIKeyUVUJVAGMPCCWRU-UHFFFAOYSA-N
MW380.48 g/mol
LogP5.58
Rot. Bonds4

About 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid

2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid (PubChem CID 139632954) has the molecular formula C24H28O4 and a molecular weight of 380.48 g/mol. Its IUPAC name is 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid
PubChem CID139632954
Molecular FormulaC24H28O4
Molecular Weight380.48 g/mol
Exact Mass380.20
IUPAC Name2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid
SMILESCC(C)(C)c1cc(C(=O)C=Cc2ccccc2C(=O)O)cc(C(C)(C)C)c1O
InChIInChI=1S/C24H28O4/c1-23(2,3)18-13-16(14-19(21(18)26)24(4,5)6)20(25)12-11-15-9-7-8-10-17(15)22(27)28/h7-14,26H,1-6H3,(H,27,28)
InChIKeyUVUJVAGMPCCWRU-UHFFFAOYSA-N
XLogP5.58
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.48
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-tert-butyl-4-hydroxybenzene-1,3-dicarboxylic acid
CID 71441710
1-(3,5-ditert-butyl-4-methoxyphenyl)-3-phenylprop-2-en-1-one
CID 69494372
2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-phenylpropanoic acid
CID 152546221
methyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)-3,3-diphenylprop-2-enoate
CID 132937099
3-(3,5-ditert-butylphenyl)-1-phenylprop-2-en-1-one
CID 5154900
2,4-dihydroxy-5-[(Z)-3-(2-hydroxyphenyl)prop-2-enoyl]benzoic acid
CID 96892114
2-[3-oxo-3-(4-pentoxyphenyl)prop-1-enyl]benzoic acid
CID 150978242
2-(3-tert-butyl-4-hydroxybenzoyl)benzoic acid
CID 139838866
(E)-1-(4-tert-butylphenyl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 7967097
2-[3-(4-cyclohexylphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 4749941
2-[3-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-oxoprop-1-enyl]benzoic acid
CID 72625948
3-(2,3-dihydroxyphenyl)-1-phenylprop-2-en-1-one;hydrochloride
CID 69039311

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid?
The IUPAC name of 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid (CID 139632954) is 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid.
What is the SMILES notation for 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid?
The canonical SMILES for 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid is CC(C)(C)c1cc(C(=O)C=Cc2ccccc2C(=O)O)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid?
The InChIKey is UVUJVAGMPCCWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O4/c1-23(2,3)18-13-16(14-19(21(18)26)24(4,5)6)20(25)12-11-15-9-7-8-10-17(15)22(27)28/h7-14,26H,1-6H3,(H,27,28).
What are the key properties of 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid?
2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 380.48 g/mol, XLogP of 5.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 139632954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).