9-(4-chlorophenyl)-4-hydroxy-3-undecylacridine-1,2-dione

C30H32ClNO3 — CID 171342412

IUPAC9-(4-chlorophenyl)-4-hydroxy-3-undecylacridine-1,2-dione
SMILESCCCCCCCCCCCC1=C(O)c2nc3ccccc3c(-c3ccc(Cl)cc3)c2C(=O)C1=O
InChIInChI=1S/C30H32ClNO3/c1-2-3-4-5-6-7-8-9-10-14-23-28(33)27-26(30(35)29(23)34)25(20-16-18-21(31)19-17-20)22-13-11-12-15-24(22)32-27/h11-13,15-19,33H,2-10,14H2,1H3
InChIKeyMDAVZASVNXBZNU-UHFFFAOYSA-N
MW490.04 g/mol
LogP8.51
Rot. Bonds11

About 9-(4-chlorophenyl)-4-hydroxy-3-undecylacridine-1,2-dione

9-(4-chlorophenyl)-4-hydroxy-3-undecylacridine-1,2-dione (PubChem CID 171342412) has the molecular formula C30H32ClNO3 and a molecular weight of 490.04 g/mol. Its IUPAC name is 9-(4-chlorophenyl)-4-hydroxy-3-undecylacridine-1,2-dione.

Molecular Properties

Compound Name9-(4-chlorophenyl)-4-hydroxy-3-undecylacridine-1,2-dione
PubChem CID171342412
Molecular FormulaC30H32ClNO3
Molecular Weight490.04 g/mol
Exact Mass489.21
IUPAC Name9-(4-chlorophenyl)-4-hydroxy-3-undecylacridine-1,2-dione
SMILESCCCCCCCCCCCC1=C(O)c2nc3ccccc3c(-c3ccc(Cl)cc3)c2C(=O)C1=O
InChIInChI=1S/C30H32ClNO3/c1-2-3-4-5-6-7-8-9-10-14-23-28(33)27-26(30(35)29(23)34)25(20-16-18-21(31)19-17-20)22-13-11-12-15-24(22)32-27/h11-13,15-19,33H,2-10,14H2,1H3
InChIKeyMDAVZASVNXBZNU-UHFFFAOYSA-N
XLogP8.51
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.04
LogP ≤ 58.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(4-chlorophenyl)-4-hydroxy-3-undecylacridine-1,2-dione?
The IUPAC name of 9-(4-chlorophenyl)-4-hydroxy-3-undecylacridine-1,2-dione (CID 171342412) is 9-(4-chlorophenyl)-4-hydroxy-3-undecylacridine-1,2-dione.
What is the SMILES notation for 9-(4-chlorophenyl)-4-hydroxy-3-undecylacridine-1,2-dione?
The canonical SMILES for 9-(4-chlorophenyl)-4-hydroxy-3-undecylacridine-1,2-dione is CCCCCCCCCCCC1=C(O)c2nc3ccccc3c(-c3ccc(Cl)cc3)c2C(=O)C1=O.
What is the InChIKey of 9-(4-chlorophenyl)-4-hydroxy-3-undecylacridine-1,2-dione?
The InChIKey is MDAVZASVNXBZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClNO3/c1-2-3-4-5-6-7-8-9-10-14-23-28(33)27-26(30(35)29(23)34)25(20-16-18-21(31)19-17-20)22-13-11-12-15-24(22)32-27/h11-13,15-19,33H,2-10,14H2,1H3.
What are the key properties of 9-(4-chlorophenyl)-4-hydroxy-3-undecylacridine-1,2-dione?
9-(4-chlorophenyl)-4-hydroxy-3-undecylacridine-1,2-dione has a molecular weight of 490.04 g/mol, XLogP of 8.51, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-chlorophenyl)-4-hydroxy-3-undecylacridine-1,2-dione is sourced from PubChem (CID 171342412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).