2-[4-(2-cyanoethyl)-2,6-dimethylphenyl]acridine-1-carboxylic acid

C25H20N2O2 — CID 87792613

IUPAC2-[4-(2-cyanoethyl)-2,6-dimethylphenyl]acridine-1-carboxylic acid
SMILESCc1cc(CCC#N)cc(C)c1-c1ccc2nc3ccccc3cc2c1C(=O)O
InChIInChI=1S/C25H20N2O2/c1-15-12-17(6-5-11-26)13-16(2)23(15)19-9-10-22-20(24(19)25(28)29)14-18-7-3-4-8-21(18)27-22/h3-4,7-10,12-14H,5-6H2,1-2H3,(H,28,29)
InChIKeyOJHAVWZJOMKYTR-UHFFFAOYSA-N
MW380.45 g/mol
LogP5.83
Rot. Bonds4

About 2-[4-(2-cyanoethyl)-2,6-dimethylphenyl]acridine-1-carboxylic acid

2-[4-(2-cyanoethyl)-2,6-dimethylphenyl]acridine-1-carboxylic acid (PubChem CID 87792613) has the molecular formula C25H20N2O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 2-[4-(2-cyanoethyl)-2,6-dimethylphenyl]acridine-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-(2-cyanoethyl)-2,6-dimethylphenyl]acridine-1-carboxylic acid
PubChem CID87792613
Molecular FormulaC25H20N2O2
Molecular Weight380.45 g/mol
Exact Mass380.15
IUPAC Name2-[4-(2-cyanoethyl)-2,6-dimethylphenyl]acridine-1-carboxylic acid
SMILESCc1cc(CCC#N)cc(C)c1-c1ccc2nc3ccccc3cc2c1C(=O)O
InChIInChI=1S/C25H20N2O2/c1-15-12-17(6-5-11-26)13-16(2)23(15)19-9-10-22-20(24(19)25(28)29)14-18-7-3-4-8-21(18)27-22/h3-4,7-10,12-14H,5-6H2,1-2H3,(H,28,29)
InChIKeyOJHAVWZJOMKYTR-UHFFFAOYSA-N
XLogP5.83
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.45
LogP ≤ 55.83
H-Bond Donors ≤ 51
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 2-[4-(2-cyanoethyl)-2,6-dimethylphenyl]acridine-1-carboxylic acid?
The IUPAC name of 2-[4-(2-cyanoethyl)-2,6-dimethylphenyl]acridine-1-carboxylic acid (CID 87792613) is 2-[4-(2-cyanoethyl)-2,6-dimethylphenyl]acridine-1-carboxylic acid.
What is the SMILES notation for 2-[4-(2-cyanoethyl)-2,6-dimethylphenyl]acridine-1-carboxylic acid?
The canonical SMILES for 2-[4-(2-cyanoethyl)-2,6-dimethylphenyl]acridine-1-carboxylic acid is Cc1cc(CCC#N)cc(C)c1-c1ccc2nc3ccccc3cc2c1C(=O)O.
What is the InChIKey of 2-[4-(2-cyanoethyl)-2,6-dimethylphenyl]acridine-1-carboxylic acid?
The InChIKey is OJHAVWZJOMKYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O2/c1-15-12-17(6-5-11-26)13-16(2)23(15)19-9-10-22-20(24(19)25(28)29)14-18-7-3-4-8-21(18)27-22/h3-4,7-10,12-14H,5-6H2,1-2H3,(H,28,29).
What are the key properties of 2-[4-(2-cyanoethyl)-2,6-dimethylphenyl]acridine-1-carboxylic acid?
2-[4-(2-cyanoethyl)-2,6-dimethylphenyl]acridine-1-carboxylic acid has a molecular weight of 380.45 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-cyanoethyl)-2,6-dimethylphenyl]acridine-1-carboxylic acid is sourced from PubChem (CID 87792613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).