[3-(4-nitrophenoxy)phenyl]methyl 4-tert-butylbenzoate

C24H23NO5 — CID 126184221

IUPAC[3-(4-nitrophenoxy)phenyl]methyl 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OCc2cccc(Oc3ccc([N+](=O)[O-])cc3)c2)cc1
InChIInChI=1S/C24H23NO5/c1-24(2,3)19-9-7-18(8-10-19)23(26)29-16-17-5-4-6-22(15-17)30-21-13-11-20(12-14-21)25(27)28/h4-15H,16H2,1-3H3
InChIKeyHOYVRLGCKGSWPY-UHFFFAOYSA-N
MW405.45 g/mol
LogP6.04
Rot. Bonds6

About [3-(4-nitrophenoxy)phenyl]methyl 4-tert-butylbenzoate

[3-(4-nitrophenoxy)phenyl]methyl 4-tert-butylbenzoate (PubChem CID 126184221) has the molecular formula C24H23NO5 and a molecular weight of 405.45 g/mol. Its IUPAC name is [3-(4-nitrophenoxy)phenyl]methyl 4-tert-butylbenzoate.

Molecular Properties

Compound Name[3-(4-nitrophenoxy)phenyl]methyl 4-tert-butylbenzoate
PubChem CID126184221
Molecular FormulaC24H23NO5
Molecular Weight405.45 g/mol
Exact Mass405.16
IUPAC Name[3-(4-nitrophenoxy)phenyl]methyl 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OCc2cccc(Oc3ccc([N+](=O)[O-])cc3)c2)cc1
InChIInChI=1S/C24H23NO5/c1-24(2,3)19-9-7-18(8-10-19)23(26)29-16-17-5-4-6-22(15-17)30-21-13-11-20(12-14-21)25(27)28/h4-15H,16H2,1-3H3
InChIKeyHOYVRLGCKGSWPY-UHFFFAOYSA-N
XLogP6.04
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.45
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [3-(4-nitrophenoxy)phenyl]methyl 4-tert-butylbenzoate 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

[3-(4-nitrophenoxy)phenyl]methyl 3-[(4-tert-butylbenzoyl)amino]benzoate
CID 126187357
[3-(4-nitrophenoxy)phenyl]methyl benzoate
CID 126177903
[3-(4-nitrophenoxy)phenyl]methyl 4-[(3-methylphenoxy)methyl]benzoate
CID 126183545
(4-tert-butylphenyl)methyl 4-nitrobenzoate
CID 976076
benzyl 3-(4-nitrophenoxy)benzoate
CID 957442
[3-(4-nitrophenoxy)phenyl]methyl 4-amino-3,5-dibromobenzoate
CID 126177867
[3-(4-nitrophenoxy)phenyl]methyl 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate
CID 126177894
[3-(4-nitrophenoxy)phenyl]methyl naphthalene-1-carboxylate
CID 3953343
[3-(4-nitrophenoxy)phenyl]methyl thiophene-2-carboxylate
CID 5026526
(3-nitrophenyl)methyl 3-phenoxybenzoate
CID 2097644
1-ethyl-3-(4-nitrophenoxy)benzene
CID 22968899
[3-(4-nitrophenoxy)phenyl]methyl 1,3-dioxo-2-[3-(trifluoromethyl)phenyl]isoindole-5-carboxylate
CID 126182016

Frequently Asked Questions

What is the IUPAC name of [3-(4-nitrophenoxy)phenyl]methyl 4-tert-butylbenzoate?
The IUPAC name of [3-(4-nitrophenoxy)phenyl]methyl 4-tert-butylbenzoate (CID 126184221) is [3-(4-nitrophenoxy)phenyl]methyl 4-tert-butylbenzoate.
What is the SMILES notation for [3-(4-nitrophenoxy)phenyl]methyl 4-tert-butylbenzoate?
The canonical SMILES for [3-(4-nitrophenoxy)phenyl]methyl 4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)OCc2cccc(Oc3ccc([N+](=O)[O-])cc3)c2)cc1.
What is the InChIKey of [3-(4-nitrophenoxy)phenyl]methyl 4-tert-butylbenzoate?
The InChIKey is HOYVRLGCKGSWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO5/c1-24(2,3)19-9-7-18(8-10-19)23(26)29-16-17-5-4-6-22(15-17)30-21-13-11-20(12-14-21)25(27)28/h4-15H,16H2,1-3H3.
What are the key properties of [3-(4-nitrophenoxy)phenyl]methyl 4-tert-butylbenzoate?
[3-(4-nitrophenoxy)phenyl]methyl 4-tert-butylbenzoate has a molecular weight of 405.45 g/mol, XLogP of 6.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-nitrophenoxy)phenyl]methyl 4-tert-butylbenzoate is sourced from PubChem (CID 126184221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).