3-phenylpropyl 3-(4-nitrobenzoyl)oxybenzoate

C23H19NO6 — CID 17161389

IUPAC3-phenylpropyl 3-(4-nitrobenzoyl)oxybenzoate
SMILESO=C(OCCCc1ccccc1)c1cccc(OC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C23H19NO6/c25-22(29-15-5-8-17-6-2-1-3-7-17)19-9-4-10-21(16-19)30-23(26)18-11-13-20(14-12-18)24(27)28/h1-4,6-7,9-14,16H,5,8,15H2
InChIKeyZSHMDGIGACBLHU-UHFFFAOYSA-N
MW405.41 g/mol
LogP4.60
Rot. Bonds8

About 3-phenylpropyl 3-(4-nitrobenzoyl)oxybenzoate

3-phenylpropyl 3-(4-nitrobenzoyl)oxybenzoate (PubChem CID 17161389) has the molecular formula C23H19NO6 and a molecular weight of 405.41 g/mol. Its IUPAC name is 3-phenylpropyl 3-(4-nitrobenzoyl)oxybenzoate.

Molecular Properties

Compound Name3-phenylpropyl 3-(4-nitrobenzoyl)oxybenzoate
PubChem CID17161389
Molecular FormulaC23H19NO6
Molecular Weight405.41 g/mol
Exact Mass405.12
IUPAC Name3-phenylpropyl 3-(4-nitrobenzoyl)oxybenzoate
SMILESO=C(OCCCc1ccccc1)c1cccc(OC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C23H19NO6/c25-22(29-15-5-8-17-6-2-1-3-7-17)19-9-4-10-21(16-19)30-23(26)18-11-13-20(14-12-18)24(27)28/h1-4,6-7,9-14,16H,5,8,15H2
InChIKeyZSHMDGIGACBLHU-UHFFFAOYSA-N
XLogP4.60
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 3-(4-nitrobenzoyl)oxybenzoate
CID 17170803
3-phenylpropyl 3-(4-methylbenzoyl)oxybenzoate
CID 17161412
3-phenylpropyl 4-[2-(4-nitrophenoxy)acetyl]oxybenzoate
CID 17137975
[4-(2-phenoxyethoxycarbonyl)phenyl] 3-nitrobenzoate
CID 17151457
[4-(3-phenylpropoxycarbonyl)phenyl] 3-methylbenzoate
CID 17137945
2-phenylethyl 3-[4-(2-phenylethoxy)benzoyl]oxybenzoate
CID 17162299
(4-nitrophenyl) 3-(2-phenoxyethoxy)benzoate
CID 23012126
[3-(2-phenylethoxycarbonyl)phenyl] 3-(2-phenoxyethoxy)benzoate
CID 17162297
[3-(3-phenylpropoxycarbonyl)phenyl] 2-(2-phenoxyethoxy)benzoate
CID 17161462
benzyl 3-(4-nitrophenoxy)benzoate
CID 957442
[3-(3-phenylpropoxycarbonyl)phenyl] 2-ethoxybenzoate
CID 17161444
guanidine;(4-nitrophenyl) benzoate
CID 68771606

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 3-(4-nitrobenzoyl)oxybenzoate?
The IUPAC name of 3-phenylpropyl 3-(4-nitrobenzoyl)oxybenzoate (CID 17161389) is 3-phenylpropyl 3-(4-nitrobenzoyl)oxybenzoate.
What is the SMILES notation for 3-phenylpropyl 3-(4-nitrobenzoyl)oxybenzoate?
The canonical SMILES for 3-phenylpropyl 3-(4-nitrobenzoyl)oxybenzoate is O=C(OCCCc1ccccc1)c1cccc(OC(=O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 3-phenylpropyl 3-(4-nitrobenzoyl)oxybenzoate?
The InChIKey is ZSHMDGIGACBLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO6/c25-22(29-15-5-8-17-6-2-1-3-7-17)19-9-4-10-21(16-19)30-23(26)18-11-13-20(14-12-18)24(27)28/h1-4,6-7,9-14,16H,5,8,15H2.
What are the key properties of 3-phenylpropyl 3-(4-nitrobenzoyl)oxybenzoate?
3-phenylpropyl 3-(4-nitrobenzoyl)oxybenzoate has a molecular weight of 405.41 g/mol, XLogP of 4.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 3-(4-nitrobenzoyl)oxybenzoate is sourced from PubChem (CID 17161389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).