(4-tert-butylphenyl)methyl 2-(4-nitrophenyl)acetate

C19H21NO4 — CID 925980

IUPAC(4-tert-butylphenyl)methyl 2-(4-nitrophenyl)acetate
SMILESCC(C)(C)c1ccc(COC(=O)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H21NO4/c1-19(2,3)16-8-4-15(5-9-16)13-24-18(21)12-14-6-10-17(11-7-14)20(22)23/h4-11H,12-13H2,1-3H3
InChIKeyOVKNYSUWFCBVFS-UHFFFAOYSA-N
MW327.38 g/mol
LogP4.18
Rot. Bonds5

About (4-tert-butylphenyl)methyl 2-(4-nitrophenyl)acetate

(4-tert-butylphenyl)methyl 2-(4-nitrophenyl)acetate (PubChem CID 925980) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is (4-tert-butylphenyl)methyl 2-(4-nitrophenyl)acetate.

Molecular Properties

Compound Name(4-tert-butylphenyl)methyl 2-(4-nitrophenyl)acetate
PubChem CID925980
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name(4-tert-butylphenyl)methyl 2-(4-nitrophenyl)acetate
SMILESCC(C)(C)c1ccc(COC(=O)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H21NO4/c1-19(2,3)16-8-4-15(5-9-16)13-24-18(21)12-14-6-10-17(11-7-14)20(22)23/h4-11H,12-13H2,1-3H3
InChIKeyOVKNYSUWFCBVFS-UHFFFAOYSA-N
XLogP4.18
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 54.18
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

(4-tert-butylphenyl)methyl 4-nitrobenzoate
CID 976076
(4-methoxyphenyl)methyl 2-(4-tert-butylphenyl)acetate
CID 20537091
bis(ethyl 2-methyl-2-(4-nitrophenyl)propanoate);ethyl 2-(4-nitrophenyl)acetate;methanol
CID 161288972
(4-tert-butylphenyl)methyl 2-chloro-4-nitrobenzoate
CID 926002
(1-chloro-2-methyl-1-oxopropan-2-yl) 2-(4-nitrophenyl)acetate
CID 21489968
(4-nitrophenyl)methyl 3-chloro-3-oxopropanoate
CID 71324193
(4-nitrophenyl)methyl hexadecanoate
CID 14440564
propan-2-yl 2-(4-nitrophenyl)acetate
CID 86145562
2-[2-(4-nitrophenyl)acetyl]oxyethanesulfinate
CID 57247570
[2-(4-nitrophenoxy)-2-oxoethyl] 2-(4-nitrophenyl)acetate
CID 175037095
bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate
CID 10432242
(4-nitrophenyl)methyl (2R)-2-aminopropanoate;hydrobromide
CID 56845406

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)methyl 2-(4-nitrophenyl)acetate?
The IUPAC name of (4-tert-butylphenyl)methyl 2-(4-nitrophenyl)acetate (CID 925980) is (4-tert-butylphenyl)methyl 2-(4-nitrophenyl)acetate.
What is the SMILES notation for (4-tert-butylphenyl)methyl 2-(4-nitrophenyl)acetate?
The canonical SMILES for (4-tert-butylphenyl)methyl 2-(4-nitrophenyl)acetate is CC(C)(C)c1ccc(COC(=O)Cc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (4-tert-butylphenyl)methyl 2-(4-nitrophenyl)acetate?
The InChIKey is OVKNYSUWFCBVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-19(2,3)16-8-4-15(5-9-16)13-24-18(21)12-14-6-10-17(11-7-14)20(22)23/h4-11H,12-13H2,1-3H3.
What are the key properties of (4-tert-butylphenyl)methyl 2-(4-nitrophenyl)acetate?
(4-tert-butylphenyl)methyl 2-(4-nitrophenyl)acetate has a molecular weight of 327.38 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)methyl 2-(4-nitrophenyl)acetate is sourced from PubChem (CID 925980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).