tert-butyl 2,2-dimethyl-3-[4-(3-nitrophenyl)phenyl]propanoate

C21H25NO4 — CID 156801421

IUPACtert-butyl 2,2-dimethyl-3-[4-(3-nitrophenyl)phenyl]propanoate
SMILESCC(C)(C)OC(=O)C(C)(C)Cc1ccc(-c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H25NO4/c1-20(2,3)26-19(23)21(4,5)14-15-9-11-16(12-10-15)17-7-6-8-18(13-17)22(24)25/h6-13H,14H2,1-5H3
InChIKeyHUYKOMMIFIJBDK-UHFFFAOYSA-N
MW355.43 g/mol
LogP5.17
Rot. Bonds5

About tert-butyl 2,2-dimethyl-3-[4-(3-nitrophenyl)phenyl]propanoate

tert-butyl 2,2-dimethyl-3-[4-(3-nitrophenyl)phenyl]propanoate (PubChem CID 156801421) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is tert-butyl 2,2-dimethyl-3-[4-(3-nitrophenyl)phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 2,2-dimethyl-3-[4-(3-nitrophenyl)phenyl]propanoate
PubChem CID156801421
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Nametert-butyl 2,2-dimethyl-3-[4-(3-nitrophenyl)phenyl]propanoate
SMILESCC(C)(C)OC(=O)C(C)(C)Cc1ccc(-c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H25NO4/c1-20(2,3)26-19(23)21(4,5)14-15-9-11-16(12-10-15)17-7-6-8-18(13-17)22(24)25/h6-13H,14H2,1-5H3
InChIKeyHUYKOMMIFIJBDK-UHFFFAOYSA-N
XLogP5.17
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.43
LogP ≤ 55.17
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

butyl 2,2-dimethyl-3-[4-(3-nitrophenyl)phenyl]propanoate
CID 156801429
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(3-nitrophenyl)phenyl]propanoate
CID 11122540
3-[3-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]benzoic acid
CID 156541522
2-[4-(3-nitrophenyl)phenyl]acetic acid
CID 82039210
2-amino-3-[(2-methylpropan-2-yl)oxy]-2-[(4-nitrophenyl)methyl]-3-oxopropanoic acid
CID 70416180
1-(4-tert-butylphenyl)-3-nitrobenzene
CID 67097835
2-[4-(3-nitrophenyl)phenyl]ethanamine
CID 54428619
butyl 3-[4-(3-aminophenyl)phenyl]-2,2-dimethylpropanoate
CID 156541165
diethyl 2-methyl-2-[(3-nitrophenyl)methyl]propanedioate
CID 13119616
tert-butyl N-[[3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]phenyl]methyl]carbamate
CID 58020362
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
tert-butyl N-[2-methyl-1-(4-nitrophenyl)propan-2-yl]carbamate
CID 22981071

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-dimethyl-3-[4-(3-nitrophenyl)phenyl]propanoate?
The IUPAC name of tert-butyl 2,2-dimethyl-3-[4-(3-nitrophenyl)phenyl]propanoate (CID 156801421) is tert-butyl 2,2-dimethyl-3-[4-(3-nitrophenyl)phenyl]propanoate.
What is the SMILES notation for tert-butyl 2,2-dimethyl-3-[4-(3-nitrophenyl)phenyl]propanoate?
The canonical SMILES for tert-butyl 2,2-dimethyl-3-[4-(3-nitrophenyl)phenyl]propanoate is CC(C)(C)OC(=O)C(C)(C)Cc1ccc(-c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of tert-butyl 2,2-dimethyl-3-[4-(3-nitrophenyl)phenyl]propanoate?
The InChIKey is HUYKOMMIFIJBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-20(2,3)26-19(23)21(4,5)14-15-9-11-16(12-10-15)17-7-6-8-18(13-17)22(24)25/h6-13H,14H2,1-5H3.
What are the key properties of tert-butyl 2,2-dimethyl-3-[4-(3-nitrophenyl)phenyl]propanoate?
tert-butyl 2,2-dimethyl-3-[4-(3-nitrophenyl)phenyl]propanoate has a molecular weight of 355.43 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-dimethyl-3-[4-(3-nitrophenyl)phenyl]propanoate is sourced from PubChem (CID 156801421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).