[2-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)-2-iminoethyl] 4-methylbenzoate

C25H31NO2 — CID 22301970

IUPAC[2-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)-2-iminoethyl] 4-methylbenzoate
SMILES[H]/N=C(\COC(=O)c1ccc(C)cc1)c1cc(C(C)(C)C)cc2c1CCC2(C)C
InChIInChI=1S/C25H31NO2/c1-16-7-9-17(10-8-16)23(27)28-15-22(26)20-13-18(24(2,3)4)14-21-19(20)11-12-25(21,5)6/h7-10,13-14,26H,11-12,15H2,1-6H3/b26-22+
InChIKeyOKNVOMZVGHNBDJ-XTCLZLMSSA-N
MW377.53 g/mol
LogP5.74
Rot. Bonds4

About [2-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)-2-iminoethyl] 4-methylbenzoate

[2-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)-2-iminoethyl] 4-methylbenzoate (PubChem CID 22301970) has the molecular formula C25H31NO2 and a molecular weight of 377.53 g/mol. Its IUPAC name is [2-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)-2-iminoethyl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)-2-iminoethyl] 4-methylbenzoate
PubChem CID22301970
Molecular FormulaC25H31NO2
Molecular Weight377.53 g/mol
Exact Mass377.24
IUPAC Name[2-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)-2-iminoethyl] 4-methylbenzoate
SMILES[H]/N=C(\COC(=O)c1ccc(C)cc1)c1cc(C(C)(C)C)cc2c1CCC2(C)C
InChIInChI=1S/C25H31NO2/c1-16-7-9-17(10-8-16)23(27)28-15-22(26)20-13-18(24(2,3)4)14-21-19(20)11-12-25(21,5)6/h7-10,13-14,26H,11-12,15H2,1-6H3/b26-22+
InChIKeyOKNVOMZVGHNBDJ-XTCLZLMSSA-N
XLogP5.74
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.53
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)-2-iminoethyl] 4-methylbenzoate?
The IUPAC name of [2-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)-2-iminoethyl] 4-methylbenzoate (CID 22301970) is [2-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)-2-iminoethyl] 4-methylbenzoate.
What is the SMILES notation for [2-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)-2-iminoethyl] 4-methylbenzoate?
The canonical SMILES for [2-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)-2-iminoethyl] 4-methylbenzoate is [H]/N=C(\COC(=O)c1ccc(C)cc1)c1cc(C(C)(C)C)cc2c1CCC2(C)C.
What is the InChIKey of [2-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)-2-iminoethyl] 4-methylbenzoate?
The InChIKey is OKNVOMZVGHNBDJ-XTCLZLMSSA-N. The full InChI is InChI=1S/C25H31NO2/c1-16-7-9-17(10-8-16)23(27)28-15-22(26)20-13-18(24(2,3)4)14-21-19(20)11-12-25(21,5)6/h7-10,13-14,26H,11-12,15H2,1-6H3/b26-22+.
What are the key properties of [2-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)-2-iminoethyl] 4-methylbenzoate?
[2-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)-2-iminoethyl] 4-methylbenzoate has a molecular weight of 377.53 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)-2-iminoethyl] 4-methylbenzoate is sourced from PubChem (CID 22301970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).