5-[1-(4-tert-butylphenyl)-2-nitrobutyl]-1,3-benzodioxole

C21H25NO4 — CID 21484382

IUPAC5-[1-(4-tert-butylphenyl)-2-nitrobutyl]-1,3-benzodioxole
SMILESCCC(C(c1ccc(C(C)(C)C)cc1)c1ccc2c(c1)OCO2)[N+](=O)[O-]
InChIInChI=1S/C21H25NO4/c1-5-17(22(23)24)20(14-6-9-16(10-7-14)21(2,3)4)15-8-11-18-19(12-15)26-13-25-18/h6-12,17,20H,5,13H2,1-4H3
InChIKeyQYOOFZQSLHURDQ-UHFFFAOYSA-N
MW355.43 g/mol
LogP4.90
Rot. Bonds5

About 5-[1-(4-tert-butylphenyl)-2-nitrobutyl]-1,3-benzodioxole

5-[1-(4-tert-butylphenyl)-2-nitrobutyl]-1,3-benzodioxole (PubChem CID 21484382) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 5-[1-(4-tert-butylphenyl)-2-nitrobutyl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[1-(4-tert-butylphenyl)-2-nitrobutyl]-1,3-benzodioxole
PubChem CID21484382
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name5-[1-(4-tert-butylphenyl)-2-nitrobutyl]-1,3-benzodioxole
SMILESCCC(C(c1ccc(C(C)(C)C)cc1)c1ccc2c(c1)OCO2)[N+](=O)[O-]
InChIInChI=1S/C21H25NO4/c1-5-17(22(23)24)20(14-6-9-16(10-7-14)21(2,3)4)15-8-11-18-19(12-15)26-13-25-18/h6-12,17,20H,5,13H2,1-4H3
InChIKeyQYOOFZQSLHURDQ-UHFFFAOYSA-N
XLogP4.90
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(3R,4R)-4-nitrohex-1-en-3-yl]-1,3-benzodioxole
CID 71762478
2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)propanoic acid
CID 82140112
(3S)-1-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-3-(4-nitroanilino)propan-1-one
CID 26314626
1-chloro-4-[(2R)-1-(4-chlorophenyl)-2-nitrobutyl]benzene
CID 76969774
[1,3-benzodioxol-5-yl(nitro)methyl] formate
CID 54078447
2-[1,3-benzodioxol-5-yl(hydroxy)methyl]butanoic acid
CID 62399238
ethyl 2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-4-oxobutanoate
CID 19363908
(1S)-1-(1,3-benzodioxol-5-yl)-3-methylbutane-1,3-dithiol
CID 170710367
[1,3-benzodioxol-5-yl(nitro)methyl] methyl carbonate
CID 162639433
1-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-(4-tert-butylphenyl)urea
CID 121132692
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-ethyl-2-methylsulfanylbutan-1-amine
CID 103787219
(2R,3S)-3-(1,3-benzodioxol-5-yl)-2-methyl-4-nitrobutanal
CID 125475611

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-tert-butylphenyl)-2-nitrobutyl]-1,3-benzodioxole?
The IUPAC name of 5-[1-(4-tert-butylphenyl)-2-nitrobutyl]-1,3-benzodioxole (CID 21484382) is 5-[1-(4-tert-butylphenyl)-2-nitrobutyl]-1,3-benzodioxole.
What is the SMILES notation for 5-[1-(4-tert-butylphenyl)-2-nitrobutyl]-1,3-benzodioxole?
The canonical SMILES for 5-[1-(4-tert-butylphenyl)-2-nitrobutyl]-1,3-benzodioxole is CCC(C(c1ccc(C(C)(C)C)cc1)c1ccc2c(c1)OCO2)[N+](=O)[O-].
What is the InChIKey of 5-[1-(4-tert-butylphenyl)-2-nitrobutyl]-1,3-benzodioxole?
The InChIKey is QYOOFZQSLHURDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-5-17(22(23)24)20(14-6-9-16(10-7-14)21(2,3)4)15-8-11-18-19(12-15)26-13-25-18/h6-12,17,20H,5,13H2,1-4H3.
What are the key properties of 5-[1-(4-tert-butylphenyl)-2-nitrobutyl]-1,3-benzodioxole?
5-[1-(4-tert-butylphenyl)-2-nitrobutyl]-1,3-benzodioxole has a molecular weight of 355.43 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-tert-butylphenyl)-2-nitrobutyl]-1,3-benzodioxole is sourced from PubChem (CID 21484382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).