3-(3,5-ditert-butyl-4-hydroxyphenyl)naphthalene-1,2,4-trione

C24H26O4 — CID 91563497

IUPAC3-(3,5-ditert-butyl-4-hydroxyphenyl)naphthalene-1,2,4-trione
SMILESCC(C)(C)c1cc(C2C(=O)C(=O)c3ccccc3C2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C24H26O4/c1-23(2,3)16-11-13(12-17(21(16)27)24(4,5)6)18-19(25)14-9-7-8-10-15(14)20(26)22(18)28/h7-12,18,27H,1-6H3
InChIKeyPOBYYFLHFGSCNB-UHFFFAOYSA-N
MW378.47 g/mol
LogP4.72
Rot. Bonds1

About 3-(3,5-ditert-butyl-4-hydroxyphenyl)naphthalene-1,2,4-trione

3-(3,5-ditert-butyl-4-hydroxyphenyl)naphthalene-1,2,4-trione (PubChem CID 91563497) has the molecular formula C24H26O4 and a molecular weight of 378.47 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-hydroxyphenyl)naphthalene-1,2,4-trione.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-4-hydroxyphenyl)naphthalene-1,2,4-trione
PubChem CID91563497
Molecular FormulaC24H26O4
Molecular Weight378.47 g/mol
Exact Mass378.18
IUPAC Name3-(3,5-ditert-butyl-4-hydroxyphenyl)naphthalene-1,2,4-trione
SMILESCC(C)(C)c1cc(C2C(=O)C(=O)c3ccccc3C2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C24H26O4/c1-23(2,3)16-11-13(12-17(21(16)27)24(4,5)6)18-19(25)14-9-7-8-10-15(14)20(26)22(18)28/h7-12,18,27H,1-6H3
InChIKeyPOBYYFLHFGSCNB-UHFFFAOYSA-N
XLogP4.72
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2,6-ditert-butyl-4-(9H-xanthen-9-yl)phenol
CID 139095938
3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-8-methylnaphthalene-1,2-dione
CID 10862127
[2-(1,3-dioxoinden-2-yl)quinolin-1-ium-8-yl] 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate
CID 142527530
5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 23526118
4-(benzenesulfonyl)-2,6-ditert-butylphenol
CID 18352046
(2S)-2-(4-tert-butylphenyl)-3-iminonaphthalene-1,4-dione
CID 7358751
2-(3,5-ditert-butyl-4-hydroxyphenyl)benzohydrazide
CID 87280796
benzene;2,6-ditert-butyl-4-phenylphenol
CID 175516792
2-[4-(dimethylamino)phenyl]indene-1,3-dione
CID 622184
2,4-ditert-butyl-6-(9H-fluoren-9-yl)phenol;titanium;dihydrochloride
CID 87486951
2-tert-butylphenol;2,6-ditert-butyl-4-methylphenol
CID 19042670
methyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methyl-4H-chromene-3-carboxylate
CID 177440750

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)naphthalene-1,2,4-trione?
The IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)naphthalene-1,2,4-trione (CID 91563497) is 3-(3,5-ditert-butyl-4-hydroxyphenyl)naphthalene-1,2,4-trione.
What is the SMILES notation for 3-(3,5-ditert-butyl-4-hydroxyphenyl)naphthalene-1,2,4-trione?
The canonical SMILES for 3-(3,5-ditert-butyl-4-hydroxyphenyl)naphthalene-1,2,4-trione is CC(C)(C)c1cc(C2C(=O)C(=O)c3ccccc3C2=O)cc(C(C)(C)C)c1O.
What is the InChIKey of 3-(3,5-ditert-butyl-4-hydroxyphenyl)naphthalene-1,2,4-trione?
The InChIKey is POBYYFLHFGSCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O4/c1-23(2,3)16-11-13(12-17(21(16)27)24(4,5)6)18-19(25)14-9-7-8-10-15(14)20(26)22(18)28/h7-12,18,27H,1-6H3.
What are the key properties of 3-(3,5-ditert-butyl-4-hydroxyphenyl)naphthalene-1,2,4-trione?
3-(3,5-ditert-butyl-4-hydroxyphenyl)naphthalene-1,2,4-trione has a molecular weight of 378.47 g/mol, XLogP of 4.72, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butyl-4-hydroxyphenyl)naphthalene-1,2,4-trione is sourced from PubChem (CID 91563497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).