1,3-dimethyl-10H-acridin-9-one;2-(3,5-dimethylanilino)benzoic acid

C30H28N2O3 — CID 162218802

IUPAC1,3-dimethyl-10H-acridin-9-one;2-(3,5-dimethylanilino)benzoic acid
SMILESCc1cc(C)c2c(=O)c3ccccc3[nH]c2c1.Cc1cc(C)cc(Nc2ccccc2C(=O)O)c1
InChIInChI=1S/C15H15NO2.C15H13NO/c1-10-7-11(2)9-12(8-10)16-14-6-4-3-5-13(14)15(17)18;1-9-7-10(2)14-13(8-9)16-12-6-4-3-5-11(12)15(14)17/h3-9,16H,1-2H3,(H,17,18);3-8H,1-2H3,(H,16,17)
InChIKeyZTVMOHPSDAZAFP-UHFFFAOYSA-N
MW464.57 g/mol
LogP7.04
Rot. Bonds3

About 1,3-dimethyl-10H-acridin-9-one;2-(3,5-dimethylanilino)benzoic acid

1,3-dimethyl-10H-acridin-9-one;2-(3,5-dimethylanilino)benzoic acid (PubChem CID 162218802) has the molecular formula C30H28N2O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is 1,3-dimethyl-10H-acridin-9-one;2-(3,5-dimethylanilino)benzoic acid.

Molecular Properties

Compound Name1,3-dimethyl-10H-acridin-9-one;2-(3,5-dimethylanilino)benzoic acid
PubChem CID162218802
Molecular FormulaC30H28N2O3
Molecular Weight464.57 g/mol
Exact Mass464.21
IUPAC Name1,3-dimethyl-10H-acridin-9-one;2-(3,5-dimethylanilino)benzoic acid
SMILESCc1cc(C)c2c(=O)c3ccccc3[nH]c2c1.Cc1cc(C)cc(Nc2ccccc2C(=O)O)c1
InChIInChI=1S/C15H15NO2.C15H13NO/c1-10-7-11(2)9-12(8-10)16-14-6-4-3-5-13(14)15(17)18;1-9-7-10(2)14-13(8-9)16-12-6-4-3-5-11(12)15(14)17/h3-9,16H,1-2H3,(H,17,18);3-8H,1-2H3,(H,16,17)
InChIKeyZTVMOHPSDAZAFP-UHFFFAOYSA-N
XLogP7.04
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 57.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-10H-acridin-9-one;2-(3,5-dimethylanilino)benzoic acid?
The IUPAC name of 1,3-dimethyl-10H-acridin-9-one;2-(3,5-dimethylanilino)benzoic acid (CID 162218802) is 1,3-dimethyl-10H-acridin-9-one;2-(3,5-dimethylanilino)benzoic acid.
What is the SMILES notation for 1,3-dimethyl-10H-acridin-9-one;2-(3,5-dimethylanilino)benzoic acid?
The canonical SMILES for 1,3-dimethyl-10H-acridin-9-one;2-(3,5-dimethylanilino)benzoic acid is Cc1cc(C)c2c(=O)c3ccccc3[nH]c2c1.Cc1cc(C)cc(Nc2ccccc2C(=O)O)c1.
What is the InChIKey of 1,3-dimethyl-10H-acridin-9-one;2-(3,5-dimethylanilino)benzoic acid?
The InChIKey is ZTVMOHPSDAZAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2.C15H13NO/c1-10-7-11(2)9-12(8-10)16-14-6-4-3-5-13(14)15(17)18;1-9-7-10(2)14-13(8-9)16-12-6-4-3-5-11(12)15(14)17/h3-9,16H,1-2H3,(H,17,18);3-8H,1-2H3,(H,16,17).
What are the key properties of 1,3-dimethyl-10H-acridin-9-one;2-(3,5-dimethylanilino)benzoic acid?
1,3-dimethyl-10H-acridin-9-one;2-(3,5-dimethylanilino)benzoic acid has a molecular weight of 464.57 g/mol, XLogP of 7.04, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-10H-acridin-9-one;2-(3,5-dimethylanilino)benzoic acid is sourced from PubChem (CID 162218802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).