2-amino-1-(4-tert-butylphenoxy)anthracene-9,10-dione

C24H21NO3 — CID 2848108

IUPAC2-amino-1-(4-tert-butylphenoxy)anthracene-9,10-dione
SMILESCC(C)(C)c1ccc(Oc2c(N)ccc3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C24H21NO3/c1-24(2,3)14-8-10-15(11-9-14)28-23-19(25)13-12-18-20(23)22(27)17-7-5-4-6-16(17)21(18)26/h4-13H,25H2,1-3H3
InChIKeyVYZGUUJEDSDDGA-UHFFFAOYSA-N
MW371.44 g/mol
LogP5.13
Rot. Bonds2

About 2-amino-1-(4-tert-butylphenoxy)anthracene-9,10-dione

2-amino-1-(4-tert-butylphenoxy)anthracene-9,10-dione (PubChem CID 2848108) has the molecular formula C24H21NO3 and a molecular weight of 371.44 g/mol. Its IUPAC name is 2-amino-1-(4-tert-butylphenoxy)anthracene-9,10-dione.

Molecular Properties

Compound Name2-amino-1-(4-tert-butylphenoxy)anthracene-9,10-dione
PubChem CID2848108
Molecular FormulaC24H21NO3
Molecular Weight371.44 g/mol
Exact Mass371.15
IUPAC Name2-amino-1-(4-tert-butylphenoxy)anthracene-9,10-dione
SMILESCC(C)(C)c1ccc(Oc2c(N)ccc3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C24H21NO3/c1-24(2,3)14-8-10-15(11-9-14)28-23-19(25)13-12-18-20(23)22(27)17-7-5-4-6-16(17)21(18)26/h4-13H,25H2,1-3H3
InChIKeyVYZGUUJEDSDDGA-UHFFFAOYSA-N
XLogP5.13
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.44
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-tert-butylphenoxy)anthracene-9,10-dione?
The IUPAC name of 2-amino-1-(4-tert-butylphenoxy)anthracene-9,10-dione (CID 2848108) is 2-amino-1-(4-tert-butylphenoxy)anthracene-9,10-dione.
What is the SMILES notation for 2-amino-1-(4-tert-butylphenoxy)anthracene-9,10-dione?
The canonical SMILES for 2-amino-1-(4-tert-butylphenoxy)anthracene-9,10-dione is CC(C)(C)c1ccc(Oc2c(N)ccc3c2C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of 2-amino-1-(4-tert-butylphenoxy)anthracene-9,10-dione?
The InChIKey is VYZGUUJEDSDDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO3/c1-24(2,3)14-8-10-15(11-9-14)28-23-19(25)13-12-18-20(23)22(27)17-7-5-4-6-16(17)21(18)26/h4-13H,25H2,1-3H3.
What are the key properties of 2-amino-1-(4-tert-butylphenoxy)anthracene-9,10-dione?
2-amino-1-(4-tert-butylphenoxy)anthracene-9,10-dione has a molecular weight of 371.44 g/mol, XLogP of 5.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-tert-butylphenoxy)anthracene-9,10-dione is sourced from PubChem (CID 2848108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).