(4-tert-butylphenyl) 1,2,3,4-tetrahydroacridine-9-carboxylate

C24H25NO2 — CID 45051087

IUPAC(4-tert-butylphenyl) 1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESCC(C)(C)c1ccc(OC(=O)c2c3c(nc4ccccc24)CCCC3)cc1
InChIInChI=1S/C24H25NO2/c1-24(2,3)16-12-14-17(15-13-16)27-23(26)22-18-8-4-6-10-20(18)25-21-11-7-5-9-19(21)22/h4,6,8,10,12-15H,5,7,9,11H2,1-3H3
InChIKeyUACWREFABLXUNK-UHFFFAOYSA-N
MW359.47 g/mol
LogP5.63
Rot. Bonds2

About (4-tert-butylphenyl) 1,2,3,4-tetrahydroacridine-9-carboxylate

(4-tert-butylphenyl) 1,2,3,4-tetrahydroacridine-9-carboxylate (PubChem CID 45051087) has the molecular formula C24H25NO2 and a molecular weight of 359.47 g/mol. Its IUPAC name is (4-tert-butylphenyl) 1,2,3,4-tetrahydroacridine-9-carboxylate.

Molecular Properties

Compound Name(4-tert-butylphenyl) 1,2,3,4-tetrahydroacridine-9-carboxylate
PubChem CID45051087
Molecular FormulaC24H25NO2
Molecular Weight359.47 g/mol
Exact Mass359.19
IUPAC Name(4-tert-butylphenyl) 1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESCC(C)(C)c1ccc(OC(=O)c2c3c(nc4ccccc24)CCCC3)cc1
InChIInChI=1S/C24H25NO2/c1-24(2,3)16-12-14-17(15-13-16)27-23(26)22-18-8-4-6-10-20(18)25-21-11-7-5-9-19(21)22/h4,6,8,10,12-15H,5,7,9,11H2,1-3H3
InChIKeyUACWREFABLXUNK-UHFFFAOYSA-N
XLogP5.63
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.47
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl) 1,2,3,4-tetrahydroacridine-9-carboxylate?
The IUPAC name of (4-tert-butylphenyl) 1,2,3,4-tetrahydroacridine-9-carboxylate (CID 45051087) is (4-tert-butylphenyl) 1,2,3,4-tetrahydroacridine-9-carboxylate.
What is the SMILES notation for (4-tert-butylphenyl) 1,2,3,4-tetrahydroacridine-9-carboxylate?
The canonical SMILES for (4-tert-butylphenyl) 1,2,3,4-tetrahydroacridine-9-carboxylate is CC(C)(C)c1ccc(OC(=O)c2c3c(nc4ccccc24)CCCC3)cc1.
What is the InChIKey of (4-tert-butylphenyl) 1,2,3,4-tetrahydroacridine-9-carboxylate?
The InChIKey is UACWREFABLXUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO2/c1-24(2,3)16-12-14-17(15-13-16)27-23(26)22-18-8-4-6-10-20(18)25-21-11-7-5-9-19(21)22/h4,6,8,10,12-15H,5,7,9,11H2,1-3H3.
What are the key properties of (4-tert-butylphenyl) 1,2,3,4-tetrahydroacridine-9-carboxylate?
(4-tert-butylphenyl) 1,2,3,4-tetrahydroacridine-9-carboxylate has a molecular weight of 359.47 g/mol, XLogP of 5.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl) 1,2,3,4-tetrahydroacridine-9-carboxylate is sourced from PubChem (CID 45051087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).