2-(N-(4-tert-butylphenyl)anilino)-1-hydroxyanthracene-9,10-dione

C30H25NO3 — CID 3323542

IUPAC2-(N-(4-tert-butylphenyl)anilino)-1-hydroxyanthracene-9,10-dione
SMILESCC(C)(C)c1ccc(N(c2ccccc2)c2ccc3c(c2O)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C30H25NO3/c1-30(2,3)19-13-15-21(16-14-19)31(20-9-5-4-6-10-20)25-18-17-24-26(29(25)34)28(33)23-12-8-7-11-22(23)27(24)32/h4-18,34H,1-3H3
InChIKeyWJZWFLWTNIKLQB-UHFFFAOYSA-N
MW447.53 g/mol
LogP6.93
Rot. Bonds3

About 2-(N-(4-tert-butylphenyl)anilino)-1-hydroxyanthracene-9,10-dione

2-(N-(4-tert-butylphenyl)anilino)-1-hydroxyanthracene-9,10-dione (PubChem CID 3323542) has the molecular formula C30H25NO3 and a molecular weight of 447.53 g/mol. Its IUPAC name is 2-(N-(4-tert-butylphenyl)anilino)-1-hydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name2-(N-(4-tert-butylphenyl)anilino)-1-hydroxyanthracene-9,10-dione
PubChem CID3323542
Molecular FormulaC30H25NO3
Molecular Weight447.53 g/mol
Exact Mass447.18
IUPAC Name2-(N-(4-tert-butylphenyl)anilino)-1-hydroxyanthracene-9,10-dione
SMILESCC(C)(C)c1ccc(N(c2ccccc2)c2ccc3c(c2O)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C30H25NO3/c1-30(2,3)19-13-15-21(16-14-19)31(20-9-5-4-6-10-20)25-18-17-24-26(29(25)34)28(33)23-12-8-7-11-22(23)27(24)32/h4-18,34H,1-3H3
InChIKeyWJZWFLWTNIKLQB-UHFFFAOYSA-N
XLogP6.93
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.53
LogP ≤ 56.93
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 2-(N-(4-tert-butylphenyl)anilino)-1-hydroxyanthracene-9,10-dione?
The IUPAC name of 2-(N-(4-tert-butylphenyl)anilino)-1-hydroxyanthracene-9,10-dione (CID 3323542) is 2-(N-(4-tert-butylphenyl)anilino)-1-hydroxyanthracene-9,10-dione.
What is the SMILES notation for 2-(N-(4-tert-butylphenyl)anilino)-1-hydroxyanthracene-9,10-dione?
The canonical SMILES for 2-(N-(4-tert-butylphenyl)anilino)-1-hydroxyanthracene-9,10-dione is CC(C)(C)c1ccc(N(c2ccccc2)c2ccc3c(c2O)C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of 2-(N-(4-tert-butylphenyl)anilino)-1-hydroxyanthracene-9,10-dione?
The InChIKey is WJZWFLWTNIKLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25NO3/c1-30(2,3)19-13-15-21(16-14-19)31(20-9-5-4-6-10-20)25-18-17-24-26(29(25)34)28(33)23-12-8-7-11-22(23)27(24)32/h4-18,34H,1-3H3.
What are the key properties of 2-(N-(4-tert-butylphenyl)anilino)-1-hydroxyanthracene-9,10-dione?
2-(N-(4-tert-butylphenyl)anilino)-1-hydroxyanthracene-9,10-dione has a molecular weight of 447.53 g/mol, XLogP of 6.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(4-tert-butylphenyl)anilino)-1-hydroxyanthracene-9,10-dione is sourced from PubChem (CID 3323542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).