(3-cyano-4-imino-2-oxopentyl) 3,5-ditert-butyl-2-hydroxybenzoate

C21H28N2O4 — CID 7826639

IUPAC(3-cyano-4-imino-2-oxopentyl) 3,5-ditert-butyl-2-hydroxybenzoate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C21H28N2O4/c1-12(23)15(10-22)17(24)11-27-19(26)14-8-13(20(2,3)4)9-16(18(14)25)21(5,6)7/h8-9,15,23,25H,11H2,1-7H3/b23-12+
InChIKeyNHSPIVVNXXJWRW-FSJBWODESA-N
MW372.47 g/mol
LogP3.89
Rot. Bonds5

About (3-cyano-4-imino-2-oxopentyl) 3,5-ditert-butyl-2-hydroxybenzoate

(3-cyano-4-imino-2-oxopentyl) 3,5-ditert-butyl-2-hydroxybenzoate (PubChem CID 7826639) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is (3-cyano-4-imino-2-oxopentyl) 3,5-ditert-butyl-2-hydroxybenzoate.

Molecular Properties

Compound Name(3-cyano-4-imino-2-oxopentyl) 3,5-ditert-butyl-2-hydroxybenzoate
PubChem CID7826639
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name(3-cyano-4-imino-2-oxopentyl) 3,5-ditert-butyl-2-hydroxybenzoate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C21H28N2O4/c1-12(23)15(10-22)17(24)11-27-19(26)14-8-13(20(2,3)4)9-16(18(14)25)21(5,6)7/h8-9,15,23,25H,11H2,1-7H3/b23-12+
InChIKeyNHSPIVVNXXJWRW-FSJBWODESA-N
XLogP3.89
TPSA111.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-3-cyano-4-imino-2-oxopentyl] 2,5-dimethylbenzoate
CID 7247440
(3-cyano-4-imino-2-oxopentyl) 3,5-dichlorobenzoate
CID 7648226
[(3S)-3-cyano-4-imino-2-oxopentyl] 2-methylfuran-3-carboxylate
CID 7530696
(3-cyano-4-imino-2-oxopentyl) 2-(2-cyanophenyl)sulfanylbenzoate
CID 7937021
(3-cyano-4-imino-2-oxopentyl) 2-(2-cyanophenyl)benzoate
CID 7522161
(3-cyano-4-imino-2-oxopentyl) 2-phenoxybenzoate
CID 7247535
(3-cyano-4-imino-2-oxopentyl) 3-bromo-4-methoxybenzoate
CID 7530683
(3-cyano-4-imino-2-oxopentyl) 2-(furan-2-ylmethylamino)benzoate
CID 7149862
(3-cyano-4-imino-2-oxopentyl) 3-pyrrol-1-ylbenzoate
CID 7542521
(3-cyano-4-imino-2-oxopentyl) 1H-indazole-3-carboxylate
CID 7927625
(3-cyano-4-imino-2-oxopentyl) 4-piperidin-1-ylsulfonylbenzoate
CID 7761520
[(3R)-3-cyano-4-imino-2-oxopentyl] 2-(3,4-dimethylphenoxy)acetate
CID 7988052

Frequently Asked Questions

What is the IUPAC name of (3-cyano-4-imino-2-oxopentyl) 3,5-ditert-butyl-2-hydroxybenzoate?
The IUPAC name of (3-cyano-4-imino-2-oxopentyl) 3,5-ditert-butyl-2-hydroxybenzoate (CID 7826639) is (3-cyano-4-imino-2-oxopentyl) 3,5-ditert-butyl-2-hydroxybenzoate.
What is the SMILES notation for (3-cyano-4-imino-2-oxopentyl) 3,5-ditert-butyl-2-hydroxybenzoate?
The canonical SMILES for (3-cyano-4-imino-2-oxopentyl) 3,5-ditert-butyl-2-hydroxybenzoate is [H]/N=C(\C)C(C#N)C(=O)COC(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O.
What is the InChIKey of (3-cyano-4-imino-2-oxopentyl) 3,5-ditert-butyl-2-hydroxybenzoate?
The InChIKey is NHSPIVVNXXJWRW-FSJBWODESA-N. The full InChI is InChI=1S/C21H28N2O4/c1-12(23)15(10-22)17(24)11-27-19(26)14-8-13(20(2,3)4)9-16(18(14)25)21(5,6)7/h8-9,15,23,25H,11H2,1-7H3/b23-12+.
What are the key properties of (3-cyano-4-imino-2-oxopentyl) 3,5-ditert-butyl-2-hydroxybenzoate?
(3-cyano-4-imino-2-oxopentyl) 3,5-ditert-butyl-2-hydroxybenzoate has a molecular weight of 372.47 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-4-imino-2-oxopentyl) 3,5-ditert-butyl-2-hydroxybenzoate is sourced from PubChem (CID 7826639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).