[3-(4-nitrophenoxy)phenyl]methyl 3-[(4-tert-butylbenzoyl)amino]benzoate

C31H28N2O6 — CID 126187357

IUPAC[3-(4-nitrophenoxy)phenyl]methyl 3-[(4-tert-butylbenzoyl)amino]benzoate
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(C(=O)OCc3cccc(Oc4ccc([N+](=O)[O-])cc4)c3)c2)cc1
InChIInChI=1S/C31H28N2O6/c1-31(2,3)24-12-10-22(11-13-24)29(34)32-25-8-5-7-23(19-25)30(35)38-20-21-6-4-9-28(18-21)39-27-16-14-26(15-17-27)33(36)37/h4-19H,20H2,1-3H3,(H,32,34)
InChIKeyVZENIAGWPWXYIA-UHFFFAOYSA-N
MW524.57 g/mol
LogP7.29
Rot. Bonds8

About [3-(4-nitrophenoxy)phenyl]methyl 3-[(4-tert-butylbenzoyl)amino]benzoate

[3-(4-nitrophenoxy)phenyl]methyl 3-[(4-tert-butylbenzoyl)amino]benzoate (PubChem CID 126187357) has the molecular formula C31H28N2O6 and a molecular weight of 524.57 g/mol. Its IUPAC name is [3-(4-nitrophenoxy)phenyl]methyl 3-[(4-tert-butylbenzoyl)amino]benzoate.

Molecular Properties

Compound Name[3-(4-nitrophenoxy)phenyl]methyl 3-[(4-tert-butylbenzoyl)amino]benzoate
PubChem CID126187357
Molecular FormulaC31H28N2O6
Molecular Weight524.57 g/mol
Exact Mass524.19
IUPAC Name[3-(4-nitrophenoxy)phenyl]methyl 3-[(4-tert-butylbenzoyl)amino]benzoate
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(C(=O)OCc3cccc(Oc4ccc([N+](=O)[O-])cc4)c3)c2)cc1
InChIInChI=1S/C31H28N2O6/c1-31(2,3)24-12-10-22(11-13-24)29(34)32-25-8-5-7-23(19-25)30(35)38-20-21-6-4-9-28(18-21)39-27-16-14-26(15-17-27)33(36)37/h4-19H,20H2,1-3H3,(H,32,34)
InChIKeyVZENIAGWPWXYIA-UHFFFAOYSA-N
XLogP7.29
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.57
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[3-(4-nitrophenoxy)phenyl]methyl 4-tert-butylbenzoate
CID 126184221
[3-(4-nitrophenoxy)phenyl]methyl benzoate
CID 126177903
benzyl 3-(4-nitrophenoxy)benzoate
CID 957442
(3-nitrophenyl)methyl 3-[(3-methylbenzoyl)amino]benzoate
CID 3916843
(3-nitrophenyl)methyl 3-acetamidobenzoate
CID 2582139
(3-nitrophenyl)methyl 3-phenoxybenzoate
CID 2097644
[3-(4-nitrophenoxy)phenyl]methyl 4-[(3-methylphenoxy)methyl]benzoate
CID 126183545
[3-(4-nitrophenoxy)phenyl]methyl 4-amino-3,5-dibromobenzoate
CID 126177867
ethyl 3-[(4-tert-butylbenzoyl)amino]benzoate
CID 883989
(4-tert-butylphenyl)methyl 4-nitrobenzoate
CID 976076
N-(3-iodophenyl)-4-(4-nitrophenoxy)benzamide
CID 1381387
[3-(4-nitrophenoxy)phenyl]methyl 2-anilinobenzoate
CID 126187083

Frequently Asked Questions

What is the IUPAC name of [3-(4-nitrophenoxy)phenyl]methyl 3-[(4-tert-butylbenzoyl)amino]benzoate?
The IUPAC name of [3-(4-nitrophenoxy)phenyl]methyl 3-[(4-tert-butylbenzoyl)amino]benzoate (CID 126187357) is [3-(4-nitrophenoxy)phenyl]methyl 3-[(4-tert-butylbenzoyl)amino]benzoate.
What is the SMILES notation for [3-(4-nitrophenoxy)phenyl]methyl 3-[(4-tert-butylbenzoyl)amino]benzoate?
The canonical SMILES for [3-(4-nitrophenoxy)phenyl]methyl 3-[(4-tert-butylbenzoyl)amino]benzoate is CC(C)(C)c1ccc(C(=O)Nc2cccc(C(=O)OCc3cccc(Oc4ccc([N+](=O)[O-])cc4)c3)c2)cc1.
What is the InChIKey of [3-(4-nitrophenoxy)phenyl]methyl 3-[(4-tert-butylbenzoyl)amino]benzoate?
The InChIKey is VZENIAGWPWXYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O6/c1-31(2,3)24-12-10-22(11-13-24)29(34)32-25-8-5-7-23(19-25)30(35)38-20-21-6-4-9-28(18-21)39-27-16-14-26(15-17-27)33(36)37/h4-19H,20H2,1-3H3,(H,32,34).
What are the key properties of [3-(4-nitrophenoxy)phenyl]methyl 3-[(4-tert-butylbenzoyl)amino]benzoate?
[3-(4-nitrophenoxy)phenyl]methyl 3-[(4-tert-butylbenzoyl)amino]benzoate has a molecular weight of 524.57 g/mol, XLogP of 7.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-nitrophenoxy)phenyl]methyl 3-[(4-tert-butylbenzoyl)amino]benzoate is sourced from PubChem (CID 126187357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).