1,3,5-trihydroxy-4-(3-methylbut-2-enyl)-10H-acridin-9-one

C18H17NO4 — CID 11953486

IUPAC1,3,5-trihydroxy-4-(3-methylbut-2-enyl)-10H-acridin-9-one
SMILESCC(C)=CCc1c(O)cc(O)c2c(=O)c3cccc(O)c3[nH]c12
InChIInChI=1S/C18H17NO4/c1-9(2)6-7-10-13(21)8-14(22)15-17(10)19-16-11(18(15)23)4-3-5-12(16)20/h3-6,8,20-22H,7H2,1-2H3,(H,19,23)
InChIKeyCJYNRANNVAEISB-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.31
Rot. Bonds2

About 1,3,5-trihydroxy-4-(3-methylbut-2-enyl)-10H-acridin-9-one

1,3,5-trihydroxy-4-(3-methylbut-2-enyl)-10H-acridin-9-one (PubChem CID 11953486) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 1,3,5-trihydroxy-4-(3-methylbut-2-enyl)-10H-acridin-9-one.

Molecular Properties

Compound Name1,3,5-trihydroxy-4-(3-methylbut-2-enyl)-10H-acridin-9-one
PubChem CID11953486
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name1,3,5-trihydroxy-4-(3-methylbut-2-enyl)-10H-acridin-9-one
SMILESCC(C)=CCc1c(O)cc(O)c2c(=O)c3cccc(O)c3[nH]c12
InChIInChI=1S/C18H17NO4/c1-9(2)6-7-10-13(21)8-14(22)15-17(10)19-16-11(18(15)23)4-3-5-12(16)20/h3-6,8,20-22H,7H2,1-2H3,(H,19,23)
InChIKeyCJYNRANNVAEISB-UHFFFAOYSA-N
XLogP3.31
TPSA93.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-trihydroxy-4-(3-methylbut-2-enyl)-10H-acridin-9-one?
The IUPAC name of 1,3,5-trihydroxy-4-(3-methylbut-2-enyl)-10H-acridin-9-one (CID 11953486) is 1,3,5-trihydroxy-4-(3-methylbut-2-enyl)-10H-acridin-9-one.
What is the SMILES notation for 1,3,5-trihydroxy-4-(3-methylbut-2-enyl)-10H-acridin-9-one?
The canonical SMILES for 1,3,5-trihydroxy-4-(3-methylbut-2-enyl)-10H-acridin-9-one is CC(C)=CCc1c(O)cc(O)c2c(=O)c3cccc(O)c3[nH]c12.
What is the InChIKey of 1,3,5-trihydroxy-4-(3-methylbut-2-enyl)-10H-acridin-9-one?
The InChIKey is CJYNRANNVAEISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-9(2)6-7-10-13(21)8-14(22)15-17(10)19-16-11(18(15)23)4-3-5-12(16)20/h3-6,8,20-22H,7H2,1-2H3,(H,19,23).
What are the key properties of 1,3,5-trihydroxy-4-(3-methylbut-2-enyl)-10H-acridin-9-one?
1,3,5-trihydroxy-4-(3-methylbut-2-enyl)-10H-acridin-9-one has a molecular weight of 311.34 g/mol, XLogP of 3.31, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trihydroxy-4-(3-methylbut-2-enyl)-10H-acridin-9-one is sourced from PubChem (CID 11953486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).