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

C24H28N2O4 — CID 2801548

IUPAC[1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethylideneamino] 4-nitrobenzoate
SMILESCC(=NOC(=O)c1ccc([N+](=O)[O-])cc1)c1cc(C(C)(C)C)cc2c1CCC2(C)C
InChIInChI=1S/C24H28N2O4/c1-15(25-30-22(27)16-7-9-18(10-8-16)26(28)29)20-13-17(23(2,3)4)14-21-19(20)11-12-24(21,5)6/h7-10,13-14H,11-12H2,1-6H3
InChIKeyXJILGALUFODUSW-UHFFFAOYSA-N
MW408.50 g/mol
LogP5.70
Rot. Bonds4

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

[1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethylideneamino] 4-nitrobenzoate (PubChem CID 2801548) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is [1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethylideneamino] 4-nitrobenzoate.

Molecular Properties

Compound Name[1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethylideneamino] 4-nitrobenzoate
PubChem CID2801548
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name[1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethylideneamino] 4-nitrobenzoate
SMILESCC(=NOC(=O)c1ccc([N+](=O)[O-])cc1)c1cc(C(C)(C)C)cc2c1CCC2(C)C
InChIInChI=1S/C24H28N2O4/c1-15(25-30-22(27)16-7-9-18(10-8-16)26(28)29)20-13-17(23(2,3)4)14-21-19(20)11-12-24(21,5)6/h7-10,13-14H,11-12H2,1-6H3
InChIKeyXJILGALUFODUSW-UHFFFAOYSA-N
XLogP5.70
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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[(E)-1-(3,4-difluorophenyl)ethylideneamino] 4-nitrobenzoate
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Frequently Asked Questions

What is the IUPAC name of [1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethylideneamino] 4-nitrobenzoate?
The IUPAC name of [1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethylideneamino] 4-nitrobenzoate (CID 2801548) is [1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethylideneamino] 4-nitrobenzoate.
What is the SMILES notation for [1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethylideneamino] 4-nitrobenzoate?
The canonical SMILES for [1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethylideneamino] 4-nitrobenzoate is CC(=NOC(=O)c1ccc([N+](=O)[O-])cc1)c1cc(C(C)(C)C)cc2c1CCC2(C)C.
What is the InChIKey of [1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethylideneamino] 4-nitrobenzoate?
The InChIKey is XJILGALUFODUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-15(25-30-22(27)16-7-9-18(10-8-16)26(28)29)20-13-17(23(2,3)4)14-21-19(20)11-12-24(21,5)6/h7-10,13-14H,11-12H2,1-6H3.
What are the key properties of [1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethylideneamino] 4-nitrobenzoate?
[1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethylideneamino] 4-nitrobenzoate has a molecular weight of 408.50 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethylideneamino] 4-nitrobenzoate is sourced from PubChem (CID 2801548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).