1,4,5-trihydroxy-8-(2,4,6-trimethylanilino)anthracene-9,10-dione

C23H19NO5 — CID 20568132

IUPAC1,4,5-trihydroxy-8-(2,4,6-trimethylanilino)anthracene-9,10-dione
SMILESCc1cc(C)c(Nc2ccc(O)c3c2C(=O)c2c(O)ccc(O)c2C3=O)c(C)c1
InChIInChI=1S/C23H19NO5/c1-10-8-11(2)21(12(3)9-10)24-13-4-5-14(25)18-17(13)22(28)19-15(26)6-7-16(27)20(19)23(18)29/h4-9,24-27H,1-3H3
InChIKeyHAXMRIQHOIFPPK-UHFFFAOYSA-N
MW389.41 g/mol
LogP4.25
Rot. Bonds2

About 1,4,5-trihydroxy-8-(2,4,6-trimethylanilino)anthracene-9,10-dione

1,4,5-trihydroxy-8-(2,4,6-trimethylanilino)anthracene-9,10-dione (PubChem CID 20568132) has the molecular formula C23H19NO5 and a molecular weight of 389.41 g/mol. Its IUPAC name is 1,4,5-trihydroxy-8-(2,4,6-trimethylanilino)anthracene-9,10-dione.

Molecular Properties

Compound Name1,4,5-trihydroxy-8-(2,4,6-trimethylanilino)anthracene-9,10-dione
PubChem CID20568132
Molecular FormulaC23H19NO5
Molecular Weight389.41 g/mol
Exact Mass389.13
IUPAC Name1,4,5-trihydroxy-8-(2,4,6-trimethylanilino)anthracene-9,10-dione
SMILESCc1cc(C)c(Nc2ccc(O)c3c2C(=O)c2c(O)ccc(O)c2C3=O)c(C)c1
InChIInChI=1S/C23H19NO5/c1-10-8-11(2)21(12(3)9-10)24-13-4-5-14(25)18-17(13)22(28)19-15(26)6-7-16(27)20(19)23(18)29/h4-9,24-27H,1-3H3
InChIKeyHAXMRIQHOIFPPK-UHFFFAOYSA-N
XLogP4.25
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 1,4,5-trihydroxy-8-(2,4,6-trimethylanilino)anthracene-9,10-dione?
The IUPAC name of 1,4,5-trihydroxy-8-(2,4,6-trimethylanilino)anthracene-9,10-dione (CID 20568132) is 1,4,5-trihydroxy-8-(2,4,6-trimethylanilino)anthracene-9,10-dione.
What is the SMILES notation for 1,4,5-trihydroxy-8-(2,4,6-trimethylanilino)anthracene-9,10-dione?
The canonical SMILES for 1,4,5-trihydroxy-8-(2,4,6-trimethylanilino)anthracene-9,10-dione is Cc1cc(C)c(Nc2ccc(O)c3c2C(=O)c2c(O)ccc(O)c2C3=O)c(C)c1.
What is the InChIKey of 1,4,5-trihydroxy-8-(2,4,6-trimethylanilino)anthracene-9,10-dione?
The InChIKey is HAXMRIQHOIFPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO5/c1-10-8-11(2)21(12(3)9-10)24-13-4-5-14(25)18-17(13)22(28)19-15(26)6-7-16(27)20(19)23(18)29/h4-9,24-27H,1-3H3.
What are the key properties of 1,4,5-trihydroxy-8-(2,4,6-trimethylanilino)anthracene-9,10-dione?
1,4,5-trihydroxy-8-(2,4,6-trimethylanilino)anthracene-9,10-dione has a molecular weight of 389.41 g/mol, XLogP of 4.25, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5-trihydroxy-8-(2,4,6-trimethylanilino)anthracene-9,10-dione is sourced from PubChem (CID 20568132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).