(2,5-dimethylphenyl) acridine-9-carboxylate

C22H17NO2 — CID 609863

IUPAC(2,5-dimethylphenyl) acridine-9-carboxylate
SMILESCc1ccc(C)c(OC(=O)c2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C22H17NO2/c1-14-11-12-15(2)20(13-14)25-22(24)21-16-7-3-5-9-18(16)23-19-10-6-4-8-17(19)21/h3-13H,1-2H3
InChIKeyXSOWTYRQEZMPRO-UHFFFAOYSA-N
MW327.38 g/mol
LogP5.22
Rot. Bonds2

About (2,5-dimethylphenyl) acridine-9-carboxylate

(2,5-dimethylphenyl) acridine-9-carboxylate (PubChem CID 609863) has the molecular formula C22H17NO2 and a molecular weight of 327.38 g/mol. Its IUPAC name is (2,5-dimethylphenyl) acridine-9-carboxylate.

Molecular Properties

Compound Name(2,5-dimethylphenyl) acridine-9-carboxylate
PubChem CID609863
Molecular FormulaC22H17NO2
Molecular Weight327.38 g/mol
Exact Mass327.13
IUPAC Name(2,5-dimethylphenyl) acridine-9-carboxylate
SMILESCc1ccc(C)c(OC(=O)c2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C22H17NO2/c1-14-11-12-15(2)20(13-14)25-22(24)21-16-7-3-5-9-18(16)23-19-10-6-4-8-17(19)21/h3-13H,1-2H3
InChIKeyXSOWTYRQEZMPRO-UHFFFAOYSA-N
XLogP5.22
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.38
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', '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 (2,5-dimethylphenyl) acridine-9-carboxylate?
The IUPAC name of (2,5-dimethylphenyl) acridine-9-carboxylate (CID 609863) is (2,5-dimethylphenyl) acridine-9-carboxylate.
What is the SMILES notation for (2,5-dimethylphenyl) acridine-9-carboxylate?
The canonical SMILES for (2,5-dimethylphenyl) acridine-9-carboxylate is Cc1ccc(C)c(OC(=O)c2c3ccccc3nc3ccccc23)c1.
What is the InChIKey of (2,5-dimethylphenyl) acridine-9-carboxylate?
The InChIKey is XSOWTYRQEZMPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO2/c1-14-11-12-15(2)20(13-14)25-22(24)21-16-7-3-5-9-18(16)23-19-10-6-4-8-17(19)21/h3-13H,1-2H3.
What are the key properties of (2,5-dimethylphenyl) acridine-9-carboxylate?
(2,5-dimethylphenyl) acridine-9-carboxylate has a molecular weight of 327.38 g/mol, XLogP of 5.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl) acridine-9-carboxylate is sourced from PubChem (CID 609863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).