3-hydroxy-1-(N-(4-methylphenyl)anilino)anthracene-9,10-dione

C27H19NO3 — CID 139799911

IUPAC3-hydroxy-1-(N-(4-methylphenyl)anilino)anthracene-9,10-dione
SMILESCc1ccc(N(c2ccccc2)c2cc(O)cc3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C27H19NO3/c1-17-11-13-19(14-12-17)28(18-7-3-2-4-8-18)24-16-20(29)15-23-25(24)27(31)22-10-6-5-9-21(22)26(23)30/h2-16,29H,1H3
InChIKeyBGJYCOWBUJLCGE-UHFFFAOYSA-N
MW405.45 g/mol
LogP5.95
Rot. Bonds3

About 3-hydroxy-1-(N-(4-methylphenyl)anilino)anthracene-9,10-dione

3-hydroxy-1-(N-(4-methylphenyl)anilino)anthracene-9,10-dione (PubChem CID 139799911) has the molecular formula C27H19NO3 and a molecular weight of 405.45 g/mol. Its IUPAC name is 3-hydroxy-1-(N-(4-methylphenyl)anilino)anthracene-9,10-dione.

Molecular Properties

Compound Name3-hydroxy-1-(N-(4-methylphenyl)anilino)anthracene-9,10-dione
PubChem CID139799911
Molecular FormulaC27H19NO3
Molecular Weight405.45 g/mol
Exact Mass405.14
IUPAC Name3-hydroxy-1-(N-(4-methylphenyl)anilino)anthracene-9,10-dione
SMILESCc1ccc(N(c2ccccc2)c2cc(O)cc3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C27H19NO3/c1-17-11-13-19(14-12-17)28(18-7-3-2-4-8-18)24-16-20(29)15-23-25(24)27(31)22-10-6-5-9-21(22)26(23)30/h2-16,29H,1H3
InChIKeyBGJYCOWBUJLCGE-UHFFFAOYSA-N
XLogP5.95
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.45
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-hydroxy-1-(N-(4-methylphenyl)anilino)anthracene-9,10-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(N-(4-tert-butylphenyl)anilino)-1-hydroxyanthracene-9,10-dione
CID 3323542
1-[4-(N-phenylanilino)phenyl]anthracene-9,10-dione
CID 155920076
4-(N-(4-phenylphenyl)anilino)fluoren-9-one
CID 146540177
4-methyl-N,N-bis(4-methylphenyl)aniline;phenol
CID 70600913
1,2-bis(N-phenylanilino)anthracene-9,10-dione
CID 69031965
4-(N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]anilino)phenol
CID 20686206
ethane;3-(N-(4-methylphenyl)anilino)phenol
CID 144899078
ethane;tris(4-methyl-N,N-diphenylaniline)
CID 159159918
3-N-(4-methylphenyl)-3-N-[4-(4-methyl-N-[3-(N-phenylanilino)phenyl]anilino)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine
CID 59866528
3-N-(4-methylphenyl)-1-N-[3-(N-(4-methylphenyl)anilino)-4-phenylphenyl]-1-N,3-N,4-triphenylbenzene-1,3-diamine
CID 139762641
4-N,4-N-bis(4-methylphenyl)-1-N-phenyl-1-N-[4-[4-(N-phenylanilino)phenyl]phenyl]benzene-1,4-diamine
CID 171844865
4-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 165386569

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-(N-(4-methylphenyl)anilino)anthracene-9,10-dione?
The IUPAC name of 3-hydroxy-1-(N-(4-methylphenyl)anilino)anthracene-9,10-dione (CID 139799911) is 3-hydroxy-1-(N-(4-methylphenyl)anilino)anthracene-9,10-dione.
What is the SMILES notation for 3-hydroxy-1-(N-(4-methylphenyl)anilino)anthracene-9,10-dione?
The canonical SMILES for 3-hydroxy-1-(N-(4-methylphenyl)anilino)anthracene-9,10-dione is Cc1ccc(N(c2ccccc2)c2cc(O)cc3c2C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of 3-hydroxy-1-(N-(4-methylphenyl)anilino)anthracene-9,10-dione?
The InChIKey is BGJYCOWBUJLCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19NO3/c1-17-11-13-19(14-12-17)28(18-7-3-2-4-8-18)24-16-20(29)15-23-25(24)27(31)22-10-6-5-9-21(22)26(23)30/h2-16,29H,1H3.
What are the key properties of 3-hydroxy-1-(N-(4-methylphenyl)anilino)anthracene-9,10-dione?
3-hydroxy-1-(N-(4-methylphenyl)anilino)anthracene-9,10-dione has a molecular weight of 405.45 g/mol, XLogP of 5.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-(N-(4-methylphenyl)anilino)anthracene-9,10-dione is sourced from PubChem (CID 139799911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).