(4-iodophenyl) 10-methyl-9H-acridine-9-carboxylate

C21H16INO2 — CID 70191269

IUPAC(4-iodophenyl) 10-methyl-9H-acridine-9-carboxylate
SMILESCN1c2ccccc2C(C(=O)Oc2ccc(I)cc2)c2ccccc21
InChIInChI=1S/C21H16INO2/c1-23-18-8-4-2-6-16(18)20(17-7-3-5-9-19(17)23)21(24)25-15-12-10-14(22)11-13-15/h2-13,20H,1H3
InChIKeyYQIGBDPYYKYTGP-UHFFFAOYSA-N
MW441.27 g/mol
LogP5.11
Rot. Bonds2

About (4-iodophenyl) 10-methyl-9H-acridine-9-carboxylate

(4-iodophenyl) 10-methyl-9H-acridine-9-carboxylate (PubChem CID 70191269) has the molecular formula C21H16INO2 and a molecular weight of 441.27 g/mol. Its IUPAC name is (4-iodophenyl) 10-methyl-9H-acridine-9-carboxylate.

Molecular Properties

Compound Name(4-iodophenyl) 10-methyl-9H-acridine-9-carboxylate
PubChem CID70191269
Molecular FormulaC21H16INO2
Molecular Weight441.27 g/mol
Exact Mass441.02
IUPAC Name(4-iodophenyl) 10-methyl-9H-acridine-9-carboxylate
SMILESCN1c2ccccc2C(C(=O)Oc2ccc(I)cc2)c2ccccc21
InChIInChI=1S/C21H16INO2/c1-23-18-8-4-2-6-16(18)20(17-7-3-5-9-19(17)23)21(24)25-15-12-10-14(22)11-13-15/h2-13,20H,1H3
InChIKeyYQIGBDPYYKYTGP-UHFFFAOYSA-N
XLogP5.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.27
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-iodophenyl) 10-methyl-9H-acridine-9-carboxylate?
The IUPAC name of (4-iodophenyl) 10-methyl-9H-acridine-9-carboxylate (CID 70191269) is (4-iodophenyl) 10-methyl-9H-acridine-9-carboxylate.
What is the SMILES notation for (4-iodophenyl) 10-methyl-9H-acridine-9-carboxylate?
The canonical SMILES for (4-iodophenyl) 10-methyl-9H-acridine-9-carboxylate is CN1c2ccccc2C(C(=O)Oc2ccc(I)cc2)c2ccccc21.
What is the InChIKey of (4-iodophenyl) 10-methyl-9H-acridine-9-carboxylate?
The InChIKey is YQIGBDPYYKYTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16INO2/c1-23-18-8-4-2-6-16(18)20(17-7-3-5-9-19(17)23)21(24)25-15-12-10-14(22)11-13-15/h2-13,20H,1H3.
What are the key properties of (4-iodophenyl) 10-methyl-9H-acridine-9-carboxylate?
(4-iodophenyl) 10-methyl-9H-acridine-9-carboxylate has a molecular weight of 441.27 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iodophenyl) 10-methyl-9H-acridine-9-carboxylate is sourced from PubChem (CID 70191269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).