3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methoxy-6-methylnaphthalene-1,4-dione

C26H30O4 — CID 11143964

IUPAC3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methoxy-6-methylnaphthalene-1,4-dione
SMILESCOC1=C(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=O)c2cc(C)ccc2C1=O
InChIInChI=1S/C26H30O4/c1-14-9-10-16-17(11-14)21(27)20(24(30-8)22(16)28)15-12-18(25(2,3)4)23(29)19(13-15)26(5,6)7/h9-13,29H,1-8H3
InChIKeyPSIXIXHYGHBZQH-UHFFFAOYSA-N
MW406.52 g/mol
LogP5.73
Rot. Bonds2

About 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methoxy-6-methylnaphthalene-1,4-dione

3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methoxy-6-methylnaphthalene-1,4-dione (PubChem CID 11143964) has the molecular formula C26H30O4 and a molecular weight of 406.52 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methoxy-6-methylnaphthalene-1,4-dione.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methoxy-6-methylnaphthalene-1,4-dione
PubChem CID11143964
Molecular FormulaC26H30O4
Molecular Weight406.52 g/mol
Exact Mass406.21
IUPAC Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methoxy-6-methylnaphthalene-1,4-dione
SMILESCOC1=C(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=O)c2cc(C)ccc2C1=O
InChIInChI=1S/C26H30O4/c1-14-9-10-16-17(11-14)21(27)20(24(30-8)22(16)28)15-12-18(25(2,3)4)23(29)19(13-15)26(5,6)7/h9-13,29H,1-8H3
InChIKeyPSIXIXHYGHBZQH-UHFFFAOYSA-N
XLogP5.73
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.52
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methoxy-6-methylnaphthalene-1,4-dione?
The IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methoxy-6-methylnaphthalene-1,4-dione (CID 11143964) is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methoxy-6-methylnaphthalene-1,4-dione.
What is the SMILES notation for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methoxy-6-methylnaphthalene-1,4-dione?
The canonical SMILES for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methoxy-6-methylnaphthalene-1,4-dione is COC1=C(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=O)c2cc(C)ccc2C1=O.
What is the InChIKey of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methoxy-6-methylnaphthalene-1,4-dione?
The InChIKey is PSIXIXHYGHBZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O4/c1-14-9-10-16-17(11-14)21(27)20(24(30-8)22(16)28)15-12-18(25(2,3)4)23(29)19(13-15)26(5,6)7/h9-13,29H,1-8H3.
What are the key properties of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methoxy-6-methylnaphthalene-1,4-dione?
3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methoxy-6-methylnaphthalene-1,4-dione has a molecular weight of 406.52 g/mol, XLogP of 5.73, 2 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)-2-methoxy-6-methylnaphthalene-1,4-dione is sourced from PubChem (CID 11143964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).