1-amino-4-hydroxy-2-(4-propan-2-ylbenzoyl)anthracene-9,10-dione

C24H19NO4 — CID 71326623

IUPAC1-amino-4-hydroxy-2-(4-propan-2-ylbenzoyl)anthracene-9,10-dione
SMILESCC(C)c1ccc(C(=O)c2cc(O)c3c(c2N)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C24H19NO4/c1-12(2)13-7-9-14(10-8-13)22(27)17-11-18(26)19-20(21(17)25)24(29)16-6-4-3-5-15(16)23(19)28/h3-12,26H,25H2,1-2H3
InChIKeyLCCMOCQZLBRZMQ-UHFFFAOYSA-N
MW385.42 g/mol
LogP4.10
Rot. Bonds3

About 1-amino-4-hydroxy-2-(4-propan-2-ylbenzoyl)anthracene-9,10-dione

1-amino-4-hydroxy-2-(4-propan-2-ylbenzoyl)anthracene-9,10-dione (PubChem CID 71326623) has the molecular formula C24H19NO4 and a molecular weight of 385.42 g/mol. Its IUPAC name is 1-amino-4-hydroxy-2-(4-propan-2-ylbenzoyl)anthracene-9,10-dione.

Molecular Properties

Compound Name1-amino-4-hydroxy-2-(4-propan-2-ylbenzoyl)anthracene-9,10-dione
PubChem CID71326623
Molecular FormulaC24H19NO4
Molecular Weight385.42 g/mol
Exact Mass385.13
IUPAC Name1-amino-4-hydroxy-2-(4-propan-2-ylbenzoyl)anthracene-9,10-dione
SMILESCC(C)c1ccc(C(=O)c2cc(O)c3c(c2N)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C24H19NO4/c1-12(2)13-7-9-14(10-8-13)22(27)17-11-18(26)19-20(21(17)25)24(29)16-6-4-3-5-15(16)23(19)28/h3-12,26H,25H2,1-2H3
InChIKeyLCCMOCQZLBRZMQ-UHFFFAOYSA-N
XLogP4.10
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 54.10
H-Bond Donors ≤ 52
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': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-4-hydroxy-2-(4-propan-2-ylbenzoyl)anthracene-9,10-dione?
The IUPAC name of 1-amino-4-hydroxy-2-(4-propan-2-ylbenzoyl)anthracene-9,10-dione (CID 71326623) is 1-amino-4-hydroxy-2-(4-propan-2-ylbenzoyl)anthracene-9,10-dione.
What is the SMILES notation for 1-amino-4-hydroxy-2-(4-propan-2-ylbenzoyl)anthracene-9,10-dione?
The canonical SMILES for 1-amino-4-hydroxy-2-(4-propan-2-ylbenzoyl)anthracene-9,10-dione is CC(C)c1ccc(C(=O)c2cc(O)c3c(c2N)C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of 1-amino-4-hydroxy-2-(4-propan-2-ylbenzoyl)anthracene-9,10-dione?
The InChIKey is LCCMOCQZLBRZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO4/c1-12(2)13-7-9-14(10-8-13)22(27)17-11-18(26)19-20(21(17)25)24(29)16-6-4-3-5-15(16)23(19)28/h3-12,26H,25H2,1-2H3.
What are the key properties of 1-amino-4-hydroxy-2-(4-propan-2-ylbenzoyl)anthracene-9,10-dione?
1-amino-4-hydroxy-2-(4-propan-2-ylbenzoyl)anthracene-9,10-dione has a molecular weight of 385.42 g/mol, XLogP of 4.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-hydroxy-2-(4-propan-2-ylbenzoyl)anthracene-9,10-dione is sourced from PubChem (CID 71326623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).