(4-tert-butylphenyl)methyl 4-nitrobenzoate

C18H19NO4 — CID 976076

IUPAC(4-tert-butylphenyl)methyl 4-nitrobenzoate
SMILESCC(C)(C)c1ccc(COC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H19NO4/c1-18(2,3)15-8-4-13(5-9-15)12-23-17(20)14-6-10-16(11-7-14)19(21)22/h4-11H,12H2,1-3H3
InChIKeyHKCLXQMMBXYPIA-UHFFFAOYSA-N
MW313.35 g/mol
LogP4.25
Rot. Bonds4

About (4-tert-butylphenyl)methyl 4-nitrobenzoate

(4-tert-butylphenyl)methyl 4-nitrobenzoate (PubChem CID 976076) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is (4-tert-butylphenyl)methyl 4-nitrobenzoate.

Molecular Properties

Compound Name(4-tert-butylphenyl)methyl 4-nitrobenzoate
PubChem CID976076
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name(4-tert-butylphenyl)methyl 4-nitrobenzoate
SMILESCC(C)(C)c1ccc(COC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H19NO4/c1-18(2,3)15-8-4-13(5-9-15)12-23-17(20)14-6-10-16(11-7-14)19(21)22/h4-11H,12H2,1-3H3
InChIKeyHKCLXQMMBXYPIA-UHFFFAOYSA-N
XLogP4.25
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 54.25
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'}

Analyze (4-tert-butylphenyl)methyl 4-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4-nitrobenzoyl)oxymethyl]benzoic acid
CID 126210852
(4-tert-butylphenyl)methyl 2-(4-nitrophenyl)acetate
CID 925980
[3-(4-nitrophenoxy)phenyl]methyl 4-tert-butylbenzoate
CID 126184221
(4-tert-butylphenyl)methyl 4-methylbenzoate
CID 926039
(4-tert-butylphenyl)methyl 4-carbamoylbenzoate
CID 30799344
(4-nitrophenyl)methyl 4-phenylbenzoate
CID 2418222
(4-tert-butylphenyl)methyl 2-chloro-4-nitrobenzoate
CID 926002
[4-(trifluoromethyl)phenyl]methyl 4-tert-butylbenzoate
CID 2743784
(4-cyanophenyl)methyl 4-tert-butylbenzoate
CID 3961953
(4-tert-butylphenyl)methyl 4-methylsulfonyl-3-nitrobenzoate
CID 7273528
(4-nitrophenyl)methyl 4-(difluoromethoxy)benzoate
CID 84602222
(4-nitrophenyl)methyl 4-[(E)-2-phenylethenyl]benzoate
CID 50888339

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)methyl 4-nitrobenzoate?
The IUPAC name of (4-tert-butylphenyl)methyl 4-nitrobenzoate (CID 976076) is (4-tert-butylphenyl)methyl 4-nitrobenzoate.
What is the SMILES notation for (4-tert-butylphenyl)methyl 4-nitrobenzoate?
The canonical SMILES for (4-tert-butylphenyl)methyl 4-nitrobenzoate is CC(C)(C)c1ccc(COC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (4-tert-butylphenyl)methyl 4-nitrobenzoate?
The InChIKey is HKCLXQMMBXYPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-18(2,3)15-8-4-13(5-9-15)12-23-17(20)14-6-10-16(11-7-14)19(21)22/h4-11H,12H2,1-3H3.
What are the key properties of (4-tert-butylphenyl)methyl 4-nitrobenzoate?
(4-tert-butylphenyl)methyl 4-nitrobenzoate has a molecular weight of 313.35 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)methyl 4-nitrobenzoate is sourced from PubChem (CID 976076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).