4-[(E)-3-(3,5-ditert-butylphenyl)-3-oxoprop-1-enyl]benzoic acid

C24H28O3 — CID 6184667

IUPAC4-[(E)-3-(3,5-ditert-butylphenyl)-3-oxoprop-1-enyl]benzoic acid
SMILESCC(C)(C)c1cc(C(=O)/C=C/c2ccc(C(=O)O)cc2)cc(C(C)(C)C)c1
InChIInChI=1S/C24H28O3/c1-23(2,3)19-13-18(14-20(15-19)24(4,5)6)21(25)12-9-16-7-10-17(11-8-16)22(26)27/h7-15H,1-6H3,(H,26,27)/b12-9+
InChIKeyFOUVTBKPJRMLPE-FMIVXFBMSA-N
MW364.49 g/mol
LogP5.88
Rot. Bonds4

About 4-[(E)-3-(3,5-ditert-butylphenyl)-3-oxoprop-1-enyl]benzoic acid

4-[(E)-3-(3,5-ditert-butylphenyl)-3-oxoprop-1-enyl]benzoic acid (PubChem CID 6184667) has the molecular formula C24H28O3 and a molecular weight of 364.49 g/mol. Its IUPAC name is 4-[(E)-3-(3,5-ditert-butylphenyl)-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-(3,5-ditert-butylphenyl)-3-oxoprop-1-enyl]benzoic acid
PubChem CID6184667
Molecular FormulaC24H28O3
Molecular Weight364.49 g/mol
Exact Mass364.20
IUPAC Name4-[(E)-3-(3,5-ditert-butylphenyl)-3-oxoprop-1-enyl]benzoic acid
SMILESCC(C)(C)c1cc(C(=O)/C=C/c2ccc(C(=O)O)cc2)cc(C(C)(C)C)c1
InChIInChI=1S/C24H28O3/c1-23(2,3)19-13-18(14-20(15-19)24(4,5)6)21(25)12-9-16-7-10-17(11-8-16)22(26)27/h7-15H,1-6H3,(H,26,27)/b12-9+
InChIKeyFOUVTBKPJRMLPE-FMIVXFBMSA-N
XLogP5.88
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.49
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(3,5-ditert-butylphenyl)-3-oxoprop-1-enyl]benzoic acid?
The IUPAC name of 4-[(E)-3-(3,5-ditert-butylphenyl)-3-oxoprop-1-enyl]benzoic acid (CID 6184667) is 4-[(E)-3-(3,5-ditert-butylphenyl)-3-oxoprop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-3-(3,5-ditert-butylphenyl)-3-oxoprop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-3-(3,5-ditert-butylphenyl)-3-oxoprop-1-enyl]benzoic acid is CC(C)(C)c1cc(C(=O)/C=C/c2ccc(C(=O)O)cc2)cc(C(C)(C)C)c1.
What is the InChIKey of 4-[(E)-3-(3,5-ditert-butylphenyl)-3-oxoprop-1-enyl]benzoic acid?
The InChIKey is FOUVTBKPJRMLPE-FMIVXFBMSA-N. The full InChI is InChI=1S/C24H28O3/c1-23(2,3)19-13-18(14-20(15-19)24(4,5)6)21(25)12-9-16-7-10-17(11-8-16)22(26)27/h7-15H,1-6H3,(H,26,27)/b12-9+.
What are the key properties of 4-[(E)-3-(3,5-ditert-butylphenyl)-3-oxoprop-1-enyl]benzoic acid?
4-[(E)-3-(3,5-ditert-butylphenyl)-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 364.49 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(3,5-ditert-butylphenyl)-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 6184667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).