(Z,4R)-5-(4-tert-butylphenyl)-4-methyl-2-(4-nitrophenyl)pent-2-enenitrile

C22H24N2O2 — CID 7219210

IUPAC(Z,4R)-5-(4-tert-butylphenyl)-4-methyl-2-(4-nitrophenyl)pent-2-enenitrile
SMILESC[C@@H](/C=C(\C#N)c1ccc([N+](=O)[O-])cc1)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H24N2O2/c1-16(13-17-5-9-20(10-6-17)22(2,3)4)14-19(15-23)18-7-11-21(12-8-18)24(25)26/h5-12,14,16H,13H2,1-4H3/b19-14+/t16-/m1/s1
InChIKeyAKKLXACNANZOBZ-NISQSXRWSA-N
MW348.45 g/mol
LogP5.68
Rot. Bonds5

About (Z,4R)-5-(4-tert-butylphenyl)-4-methyl-2-(4-nitrophenyl)pent-2-enenitrile

(Z,4R)-5-(4-tert-butylphenyl)-4-methyl-2-(4-nitrophenyl)pent-2-enenitrile (PubChem CID 7219210) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is (Z,4R)-5-(4-tert-butylphenyl)-4-methyl-2-(4-nitrophenyl)pent-2-enenitrile.

Molecular Properties

Compound Name(Z,4R)-5-(4-tert-butylphenyl)-4-methyl-2-(4-nitrophenyl)pent-2-enenitrile
PubChem CID7219210
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Name(Z,4R)-5-(4-tert-butylphenyl)-4-methyl-2-(4-nitrophenyl)pent-2-enenitrile
SMILESC[C@@H](/C=C(\C#N)c1ccc([N+](=O)[O-])cc1)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H24N2O2/c1-16(13-17-5-9-20(10-6-17)22(2,3)4)14-19(15-23)18-7-11-21(12-8-18)24(25)26/h5-12,14,16H,13H2,1-4H3/b19-14+/t16-/m1/s1
InChIKeyAKKLXACNANZOBZ-NISQSXRWSA-N
XLogP5.68
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.45
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(4-tert-butylphenyl)-4-methylpent-2-enenitrile
CID 82081213
(4-tert-butylphenyl)methyl 4-nitrobenzoate
CID 976076
(E)-3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enenitrile
CID 87544394
(Z)-3-(4-ethylphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 1292563
(Z)-3-(4-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 695771
(4-tert-butylphenyl)methyl 2-(4-nitrophenyl)acetate
CID 925980
(E)-2-(4-tert-butylphenyl)-3-(dimethylamino)prop-2-enenitrile
CID 163353821
2-methyl-2-(4-nitrophenyl)pent-4-enenitrile
CID 117049299
5-methyl-1-(4-nitrophenyl)hexan-2-ol
CID 63017698
4-[2-cyano-2-(4-nitrophenyl)ethyl]benzoic acid
CID 82139681
(E)-1-(4-tert-butylphenyl)-3-(4-nitroanilino)prop-2-en-1-one
CID 139030214
4-tert-butylbenzoic acid;nitrobenzene
CID 21286244

Frequently Asked Questions

What is the IUPAC name of (Z,4R)-5-(4-tert-butylphenyl)-4-methyl-2-(4-nitrophenyl)pent-2-enenitrile?
The IUPAC name of (Z,4R)-5-(4-tert-butylphenyl)-4-methyl-2-(4-nitrophenyl)pent-2-enenitrile (CID 7219210) is (Z,4R)-5-(4-tert-butylphenyl)-4-methyl-2-(4-nitrophenyl)pent-2-enenitrile.
What is the SMILES notation for (Z,4R)-5-(4-tert-butylphenyl)-4-methyl-2-(4-nitrophenyl)pent-2-enenitrile?
The canonical SMILES for (Z,4R)-5-(4-tert-butylphenyl)-4-methyl-2-(4-nitrophenyl)pent-2-enenitrile is C[C@@H](/C=C(\C#N)c1ccc([N+](=O)[O-])cc1)Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of (Z,4R)-5-(4-tert-butylphenyl)-4-methyl-2-(4-nitrophenyl)pent-2-enenitrile?
The InChIKey is AKKLXACNANZOBZ-NISQSXRWSA-N. The full InChI is InChI=1S/C22H24N2O2/c1-16(13-17-5-9-20(10-6-17)22(2,3)4)14-19(15-23)18-7-11-21(12-8-18)24(25)26/h5-12,14,16H,13H2,1-4H3/b19-14+/t16-/m1/s1.
What are the key properties of (Z,4R)-5-(4-tert-butylphenyl)-4-methyl-2-(4-nitrophenyl)pent-2-enenitrile?
(Z,4R)-5-(4-tert-butylphenyl)-4-methyl-2-(4-nitrophenyl)pent-2-enenitrile has a molecular weight of 348.45 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4R)-5-(4-tert-butylphenyl)-4-methyl-2-(4-nitrophenyl)pent-2-enenitrile is sourced from PubChem (CID 7219210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).