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

C21H25NO4 — CID 156801429

IUPACbutyl 2,2-dimethyl-3-[4-(3-nitrophenyl)phenyl]propanoate
SMILESCCCCOC(=O)C(C)(C)Cc1ccc(-c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H25NO4/c1-4-5-13-26-20(23)21(2,3)15-16-9-11-17(12-10-16)18-7-6-8-19(14-18)22(24)25/h6-12,14H,4-5,13,15H2,1-3H3
InChIKeyIKXQPTBCMKROPP-UHFFFAOYSA-N
MW355.43 g/mol
LogP5.17
Rot. Bonds8

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

butyl 2,2-dimethyl-3-[4-(3-nitrophenyl)phenyl]propanoate (PubChem CID 156801429) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is butyl 2,2-dimethyl-3-[4-(3-nitrophenyl)phenyl]propanoate.

Molecular Properties

Compound Namebutyl 2,2-dimethyl-3-[4-(3-nitrophenyl)phenyl]propanoate
PubChem CID156801429
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Namebutyl 2,2-dimethyl-3-[4-(3-nitrophenyl)phenyl]propanoate
SMILESCCCCOC(=O)C(C)(C)Cc1ccc(-c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H25NO4/c1-4-5-13-26-20(23)21(2,3)15-16-9-11-17(12-10-16)18-7-6-8-19(14-18)22(24)25/h6-12,14H,4-5,13,15H2,1-3H3
InChIKeyIKXQPTBCMKROPP-UHFFFAOYSA-N
XLogP5.17
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
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': 'Aliphatic_long_chain', '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

butyl 3-[4-(3-aminophenyl)phenyl]-2,2-dimethylpropanoate
CID 156541165
tert-butyl 2,2-dimethyl-3-[4-(3-nitrophenyl)phenyl]propanoate
CID 156801421
diethyl 2-methyl-2-[(3-nitrophenyl)methyl]propanedioate
CID 13119616
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(3-nitrophenyl)phenyl]propanoate
CID 11122540
2-[4-(3-nitrophenyl)phenyl]acetic acid
CID 82039210
butyl 2-[[5-(3-nitrophenyl)furan-2-carbonyl]amino]benzoate
CID 5262308
1-(4-tert-butylphenyl)-3-nitrobenzene
CID 67097835
2-[4-(3-nitrophenyl)phenyl]ethanamine
CID 54428619
butyl 3-[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]-2,2-dimethylpropanoate
CID 156801442
ethyl 2-methyl-2-[(3-nitrophenyl)methyl]but-3-enoate
CID 102639035
2-methyl-1-(3-nitrophenyl)propan-2-amine
CID 65015484
butyl 2-[(S)-hydroxy-(3-nitrophenyl)methyl]prop-2-enoate
CID 102523354

Frequently Asked Questions

What is the IUPAC name of butyl 2,2-dimethyl-3-[4-(3-nitrophenyl)phenyl]propanoate?
The IUPAC name of butyl 2,2-dimethyl-3-[4-(3-nitrophenyl)phenyl]propanoate (CID 156801429) is butyl 2,2-dimethyl-3-[4-(3-nitrophenyl)phenyl]propanoate.
What is the SMILES notation for butyl 2,2-dimethyl-3-[4-(3-nitrophenyl)phenyl]propanoate?
The canonical SMILES for butyl 2,2-dimethyl-3-[4-(3-nitrophenyl)phenyl]propanoate is CCCCOC(=O)C(C)(C)Cc1ccc(-c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of butyl 2,2-dimethyl-3-[4-(3-nitrophenyl)phenyl]propanoate?
The InChIKey is IKXQPTBCMKROPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-4-5-13-26-20(23)21(2,3)15-16-9-11-17(12-10-16)18-7-6-8-19(14-18)22(24)25/h6-12,14H,4-5,13,15H2,1-3H3.
What are the key properties of butyl 2,2-dimethyl-3-[4-(3-nitrophenyl)phenyl]propanoate?
butyl 2,2-dimethyl-3-[4-(3-nitrophenyl)phenyl]propanoate has a molecular weight of 355.43 g/mol, XLogP of 5.17, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,2-dimethyl-3-[4-(3-nitrophenyl)phenyl]propanoate is sourced from PubChem (CID 156801429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).