(4-tert-butyl-2,6-dimethylphenyl)methyl 3-(4-nitrophenyl)prop-2-enoate

C22H25NO4 — CID 3933408

IUPAC(4-tert-butyl-2,6-dimethylphenyl)methyl 3-(4-nitrophenyl)prop-2-enoate
SMILESCc1cc(C(C)(C)C)cc(C)c1COC(=O)C=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H25NO4/c1-15-12-18(22(3,4)5)13-16(2)20(15)14-27-21(24)11-8-17-6-9-19(10-7-17)23(25)26/h6-13H,14H2,1-5H3
InChIKeyYYQZETUVFGDMNG-UHFFFAOYSA-N
MW367.45 g/mol
LogP5.27
Rot. Bonds5

About (4-tert-butyl-2,6-dimethylphenyl)methyl 3-(4-nitrophenyl)prop-2-enoate

(4-tert-butyl-2,6-dimethylphenyl)methyl 3-(4-nitrophenyl)prop-2-enoate (PubChem CID 3933408) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is (4-tert-butyl-2,6-dimethylphenyl)methyl 3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-tert-butyl-2,6-dimethylphenyl)methyl 3-(4-nitrophenyl)prop-2-enoate
PubChem CID3933408
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name(4-tert-butyl-2,6-dimethylphenyl)methyl 3-(4-nitrophenyl)prop-2-enoate
SMILESCc1cc(C(C)(C)C)cc(C)c1COC(=O)C=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H25NO4/c1-15-12-18(22(3,4)5)13-16(2)20(15)14-27-21(24)11-8-17-6-9-19(10-7-17)23(25)26/h6-13H,14H2,1-5H3
InChIKeyYYQZETUVFGDMNG-UHFFFAOYSA-N
XLogP5.27
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.45
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

(3,5-dimethyl-1,2-oxazol-4-yl)methyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 6138972
4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybutyl (Z)-3-(4-nitrophenyl)prop-2-enoate
CID 54608364
butyl 3-(4-nitrophenyl)prop-2-enoate
CID 53427420
(4-tert-butyl-2,6-dimethylphenyl)methyl 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 4212975
[(E)-3-(4-nitrophenyl)prop-2-enoyl] 2,2-dimethylpropanoate
CID 11219639
methyl 4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxymethyl]benzoate
CID 2367094
(2-methoxy-5-nitrophenyl)methyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 42983490
(3,4-dimethylphenyl) (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2397320
[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
CID 5204131
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852536
[2-(4-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852497
(4-nitrophenyl)methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2534321

Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-2,6-dimethylphenyl)methyl 3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of (4-tert-butyl-2,6-dimethylphenyl)methyl 3-(4-nitrophenyl)prop-2-enoate (CID 3933408) is (4-tert-butyl-2,6-dimethylphenyl)methyl 3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for (4-tert-butyl-2,6-dimethylphenyl)methyl 3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for (4-tert-butyl-2,6-dimethylphenyl)methyl 3-(4-nitrophenyl)prop-2-enoate is Cc1cc(C(C)(C)C)cc(C)c1COC(=O)C=Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-tert-butyl-2,6-dimethylphenyl)methyl 3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is YYQZETUVFGDMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c1-15-12-18(22(3,4)5)13-16(2)20(15)14-27-21(24)11-8-17-6-9-19(10-7-17)23(25)26/h6-13H,14H2,1-5H3.
What are the key properties of (4-tert-butyl-2,6-dimethylphenyl)methyl 3-(4-nitrophenyl)prop-2-enoate?
(4-tert-butyl-2,6-dimethylphenyl)methyl 3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 367.45 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-2,6-dimethylphenyl)methyl 3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 3933408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).