(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2,5-dihydroxyphenyl)prop-2-en-1-one

C23H28O4 — CID 11417320

IUPAC(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2,5-dihydroxyphenyl)prop-2-en-1-one
SMILESCC(C)(C)c1cc(/C=C/C(=O)c2cc(O)ccc2O)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H28O4/c1-22(2,3)17-11-14(12-18(21(17)27)23(4,5)6)7-9-19(25)16-13-15(24)8-10-20(16)26/h7-13,24,26-27H,1-6H3/b9-7+
InChIKeyKMUHGKLQLHTOMN-VQHVLOKHSA-N
MW368.47 g/mol
LogP5.29
Rot. Bonds3

About (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2,5-dihydroxyphenyl)prop-2-en-1-one

(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2,5-dihydroxyphenyl)prop-2-en-1-one (PubChem CID 11417320) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2,5-dihydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2,5-dihydroxyphenyl)prop-2-en-1-one
PubChem CID11417320
Molecular FormulaC23H28O4
Molecular Weight368.47 g/mol
Exact Mass368.20
IUPAC Name(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2,5-dihydroxyphenyl)prop-2-en-1-one
SMILESCC(C)(C)c1cc(/C=C/C(=O)c2cc(O)ccc2O)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H28O4/c1-22(2,3)17-11-14(12-18(21(17)27)23(4,5)6)7-9-19(25)16-13-15(24)8-10-20(16)26/h7-13,24,26-27H,1-6H3/b9-7+
InChIKeyKMUHGKLQLHTOMN-VQHVLOKHSA-N
XLogP5.29
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.47
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
CID 69261993
1-(2,5-dihydroxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 71334768
methyl 2-[3-tert-butyl-2-hydroxy-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl]-2-methylpropanoate
CID 89356550
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid
CID 689095
2-[4-[(E)-3-(2,5-dihydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 11485512
3-(4-chlorophenyl)-1-(2,5-dihydroxyphenyl)prop-2-en-1-one
CID 54161094
1-(2,5-dihydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 3981090
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]prop-2-enehydrazide
CID 139466693
(E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
CID 5281222
(E)-6-(3,5-ditert-butyl-4-hydroxyphenyl)hex-5-ene-2,4-dione
CID 173345608
(E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
CID 101389941
4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxoprop-1-enyl]-N-(4-hydroxyphenyl)benzamide
CID 54539199

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2,5-dihydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2,5-dihydroxyphenyl)prop-2-en-1-one (CID 11417320) is (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2,5-dihydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2,5-dihydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2,5-dihydroxyphenyl)prop-2-en-1-one is CC(C)(C)c1cc(/C=C/C(=O)c2cc(O)ccc2O)cc(C(C)(C)C)c1O.
What is the InChIKey of (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2,5-dihydroxyphenyl)prop-2-en-1-one?
The InChIKey is KMUHGKLQLHTOMN-VQHVLOKHSA-N. The full InChI is InChI=1S/C23H28O4/c1-22(2,3)17-11-14(12-18(21(17)27)23(4,5)6)7-9-19(25)16-13-15(24)8-10-20(16)26/h7-13,24,26-27H,1-6H3/b9-7+.
What are the key properties of (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2,5-dihydroxyphenyl)prop-2-en-1-one?
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2,5-dihydroxyphenyl)prop-2-en-1-one has a molecular weight of 368.47 g/mol, XLogP of 5.29, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2,5-dihydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 11417320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).