4-(5-chloro-1-hydroxy-9-oxo-10H-acridin-3-yl)butyl 2,2-dimethylpropanoate

C22H24ClNO4 — CID 118188367

IUPAC4-(5-chloro-1-hydroxy-9-oxo-10H-acridin-3-yl)butyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCCCc1cc(O)c2c(=O)c3cccc(Cl)c3[nH]c2c1
InChIInChI=1S/C22H24ClNO4/c1-22(2,3)21(27)28-10-5-4-7-13-11-16-18(17(25)12-13)20(26)14-8-6-9-15(23)19(14)24-16/h6,8-9,11-12,25H,4-5,7,10H2,1-3H3,(H,24,26)
InChIKeyBVRZDZKPFVTYLW-UHFFFAOYSA-N
MW401.89 g/mol
LogP4.95
Rot. Bonds5

About 4-(5-chloro-1-hydroxy-9-oxo-10H-acridin-3-yl)butyl 2,2-dimethylpropanoate

4-(5-chloro-1-hydroxy-9-oxo-10H-acridin-3-yl)butyl 2,2-dimethylpropanoate (PubChem CID 118188367) has the molecular formula C22H24ClNO4 and a molecular weight of 401.89 g/mol. Its IUPAC name is 4-(5-chloro-1-hydroxy-9-oxo-10H-acridin-3-yl)butyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name4-(5-chloro-1-hydroxy-9-oxo-10H-acridin-3-yl)butyl 2,2-dimethylpropanoate
PubChem CID118188367
Molecular FormulaC22H24ClNO4
Molecular Weight401.89 g/mol
Exact Mass401.14
IUPAC Name4-(5-chloro-1-hydroxy-9-oxo-10H-acridin-3-yl)butyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCCCc1cc(O)c2c(=O)c3cccc(Cl)c3[nH]c2c1
InChIInChI=1S/C22H24ClNO4/c1-22(2,3)21(27)28-10-5-4-7-13-11-16-18(17(25)12-13)20(26)14-8-6-9-15(23)19(14)24-16/h6,8-9,11-12,25H,4-5,7,10H2,1-3H3,(H,24,26)
InChIKeyBVRZDZKPFVTYLW-UHFFFAOYSA-N
XLogP4.95
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 4-(5-chloro-1-hydroxy-9-oxo-10H-acridin-3-yl)butyl 2,2-dimethylpropanoate?
The IUPAC name of 4-(5-chloro-1-hydroxy-9-oxo-10H-acridin-3-yl)butyl 2,2-dimethylpropanoate (CID 118188367) is 4-(5-chloro-1-hydroxy-9-oxo-10H-acridin-3-yl)butyl 2,2-dimethylpropanoate.
What is the SMILES notation for 4-(5-chloro-1-hydroxy-9-oxo-10H-acridin-3-yl)butyl 2,2-dimethylpropanoate?
The canonical SMILES for 4-(5-chloro-1-hydroxy-9-oxo-10H-acridin-3-yl)butyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCCCCc1cc(O)c2c(=O)c3cccc(Cl)c3[nH]c2c1.
What is the InChIKey of 4-(5-chloro-1-hydroxy-9-oxo-10H-acridin-3-yl)butyl 2,2-dimethylpropanoate?
The InChIKey is BVRZDZKPFVTYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO4/c1-22(2,3)21(27)28-10-5-4-7-13-11-16-18(17(25)12-13)20(26)14-8-6-9-15(23)19(14)24-16/h6,8-9,11-12,25H,4-5,7,10H2,1-3H3,(H,24,26).
What are the key properties of 4-(5-chloro-1-hydroxy-9-oxo-10H-acridin-3-yl)butyl 2,2-dimethylpropanoate?
4-(5-chloro-1-hydroxy-9-oxo-10H-acridin-3-yl)butyl 2,2-dimethylpropanoate has a molecular weight of 401.89 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-1-hydroxy-9-oxo-10H-acridin-3-yl)butyl 2,2-dimethylpropanoate is sourced from PubChem (CID 118188367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).