4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxobut-3-enoxy]benzoic acid

C25H30O5 — CID 54301895

IUPAC4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxobut-3-enoxy]benzoic acid
SMILESCC(C)(C)c1cc(C=CC(=O)COc2ccc(C(=O)O)cc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C25H30O5/c1-24(2,3)20-13-16(14-21(22(20)27)25(4,5)6)7-10-18(26)15-30-19-11-8-17(9-12-19)23(28)29/h7-14,27H,15H2,1-6H3,(H,28,29)
InChIKeySEUMWAWCCOZXFE-UHFFFAOYSA-N
MW410.51 g/mol
LogP5.35
Rot. Bonds6

About 4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxobut-3-enoxy]benzoic acid

4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxobut-3-enoxy]benzoic acid (PubChem CID 54301895) has the molecular formula C25H30O5 and a molecular weight of 410.51 g/mol. Its IUPAC name is 4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxobut-3-enoxy]benzoic acid.

Molecular Properties

Compound Name4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxobut-3-enoxy]benzoic acid
PubChem CID54301895
Molecular FormulaC25H30O5
Molecular Weight410.51 g/mol
Exact Mass410.21
IUPAC Name4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxobut-3-enoxy]benzoic acid
SMILESCC(C)(C)c1cc(C=CC(=O)COc2ccc(C(=O)O)cc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C25H30O5/c1-24(2,3)20-13-16(14-21(22(20)27)25(4,5)6)7-10-18(26)15-30-19-11-8-17(9-12-19)23(28)29/h7-14,27H,15H2,1-6H3,(H,28,29)
InChIKeySEUMWAWCCOZXFE-UHFFFAOYSA-N
XLogP5.35
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.51
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxobut-3-enoxy]benzoic acid with MolForge

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Related Compounds

(E)-4-(4-hydroxy-3,5-dimethylphenyl)-1-phenoxybut-3-en-2-one
CID 15020307
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid
CID 689095
(E)-6-(3,5-ditert-butyl-4-hydroxyphenyl)hex-5-ene-2,4-dione
CID 173345608
2-[4-[4-(4-hydroxy-3,5-dimethylphenyl)-2-oxobut-3-enoxy]phenyl]acetic acid
CID 54263383
4-[butyl-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 54216975
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]prop-2-enehydrazide
CID 139466693
2-(4-chlorophenoxy)-N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]acetamide
CID 135827922
2-(4-bromophenoxy)-N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]acetamide
CID 137047391
disodium;4-[3-[4-(carboxymethoxy)phenyl]prop-2-enoyl]benzoic acid;hydride
CID 173442672
1-(azepan-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-en-1-one
CID 57113066
(E)-N-benzhydryl-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enamide
CID 24843635
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2,5-dihydroxyphenyl)prop-2-en-1-one
CID 11417320

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxobut-3-enoxy]benzoic acid?
The IUPAC name of 4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxobut-3-enoxy]benzoic acid (CID 54301895) is 4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxobut-3-enoxy]benzoic acid.
What is the SMILES notation for 4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxobut-3-enoxy]benzoic acid?
The canonical SMILES for 4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxobut-3-enoxy]benzoic acid is CC(C)(C)c1cc(C=CC(=O)COc2ccc(C(=O)O)cc2)cc(C(C)(C)C)c1O.
What is the InChIKey of 4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxobut-3-enoxy]benzoic acid?
The InChIKey is SEUMWAWCCOZXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O5/c1-24(2,3)20-13-16(14-21(22(20)27)25(4,5)6)7-10-18(26)15-30-19-11-8-17(9-12-19)23(28)29/h7-14,27H,15H2,1-6H3,(H,28,29).
What are the key properties of 4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxobut-3-enoxy]benzoic acid?
4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxobut-3-enoxy]benzoic acid has a molecular weight of 410.51 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxobut-3-enoxy]benzoic acid is sourced from PubChem (CID 54301895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).