4-hydroxy-1,5-bis(4-methylanilino)anthracene-9,10-dione

C28H22N2O3 — CID 22756941

IUPAC4-hydroxy-1,5-bis(4-methylanilino)anthracene-9,10-dione
SMILESCc1ccc(Nc2cccc3c2C(=O)c2c(O)ccc(Nc4ccc(C)cc4)c2C3=O)cc1
InChIInChI=1S/C28H22N2O3/c1-16-6-10-18(11-7-16)29-21-5-3-4-20-24(21)28(33)26-23(31)15-14-22(25(26)27(20)32)30-19-12-8-17(2)9-13-19/h3-15,29-31H,1-2H3
InChIKeyWRSSVBOLMKENFG-UHFFFAOYSA-N
MW434.50 g/mol
LogP6.27
Rot. Bonds4

About 4-hydroxy-1,5-bis(4-methylanilino)anthracene-9,10-dione

4-hydroxy-1,5-bis(4-methylanilino)anthracene-9,10-dione (PubChem CID 22756941) has the molecular formula C28H22N2O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is 4-hydroxy-1,5-bis(4-methylanilino)anthracene-9,10-dione.

Molecular Properties

Compound Name4-hydroxy-1,5-bis(4-methylanilino)anthracene-9,10-dione
PubChem CID22756941
Molecular FormulaC28H22N2O3
Molecular Weight434.50 g/mol
Exact Mass434.16
IUPAC Name4-hydroxy-1,5-bis(4-methylanilino)anthracene-9,10-dione
SMILESCc1ccc(Nc2cccc3c2C(=O)c2c(O)ccc(Nc4ccc(C)cc4)c2C3=O)cc1
InChIInChI=1S/C28H22N2O3/c1-16-6-10-18(11-7-16)29-21-5-3-4-20-24(21)28(33)26-23(31)15-14-22(25(26)27(20)32)30-19-12-8-17(2)9-13-19/h3-15,29-31H,1-2H3
InChIKeyWRSSVBOLMKENFG-UHFFFAOYSA-N
XLogP6.27
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.50
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1,5-bis(4-methylanilino)anthracene-9,10-dione?
The IUPAC name of 4-hydroxy-1,5-bis(4-methylanilino)anthracene-9,10-dione (CID 22756941) is 4-hydroxy-1,5-bis(4-methylanilino)anthracene-9,10-dione.
What is the SMILES notation for 4-hydroxy-1,5-bis(4-methylanilino)anthracene-9,10-dione?
The canonical SMILES for 4-hydroxy-1,5-bis(4-methylanilino)anthracene-9,10-dione is Cc1ccc(Nc2cccc3c2C(=O)c2c(O)ccc(Nc4ccc(C)cc4)c2C3=O)cc1.
What is the InChIKey of 4-hydroxy-1,5-bis(4-methylanilino)anthracene-9,10-dione?
The InChIKey is WRSSVBOLMKENFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O3/c1-16-6-10-18(11-7-16)29-21-5-3-4-20-24(21)28(33)26-23(31)15-14-22(25(26)27(20)32)30-19-12-8-17(2)9-13-19/h3-15,29-31H,1-2H3.
What are the key properties of 4-hydroxy-1,5-bis(4-methylanilino)anthracene-9,10-dione?
4-hydroxy-1,5-bis(4-methylanilino)anthracene-9,10-dione has a molecular weight of 434.50 g/mol, XLogP of 6.27, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1,5-bis(4-methylanilino)anthracene-9,10-dione is sourced from PubChem (CID 22756941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).