3-phenylpropyl 4-[2-(4-nitrophenoxy)acetyl]oxybenzoate

C24H21NO7 — CID 17137975

IUPAC3-phenylpropyl 4-[2-(4-nitrophenoxy)acetyl]oxybenzoate
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)Oc1ccc(C(=O)OCCCc2ccccc2)cc1
InChIInChI=1S/C24H21NO7/c26-23(17-31-21-14-10-20(11-15-21)25(28)29)32-22-12-8-19(9-13-22)24(27)30-16-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-15H,4,7,16-17H2
InChIKeyXZBQSOUUGZLAML-UHFFFAOYSA-N
MW435.43 g/mol
LogP4.37
Rot. Bonds10

About 3-phenylpropyl 4-[2-(4-nitrophenoxy)acetyl]oxybenzoate

3-phenylpropyl 4-[2-(4-nitrophenoxy)acetyl]oxybenzoate (PubChem CID 17137975) has the molecular formula C24H21NO7 and a molecular weight of 435.43 g/mol. Its IUPAC name is 3-phenylpropyl 4-[2-(4-nitrophenoxy)acetyl]oxybenzoate.

Molecular Properties

Compound Name3-phenylpropyl 4-[2-(4-nitrophenoxy)acetyl]oxybenzoate
PubChem CID17137975
Molecular FormulaC24H21NO7
Molecular Weight435.43 g/mol
Exact Mass435.13
IUPAC Name3-phenylpropyl 4-[2-(4-nitrophenoxy)acetyl]oxybenzoate
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)Oc1ccc(C(=O)OCCCc2ccccc2)cc1
InChIInChI=1S/C24H21NO7/c26-23(17-31-21-14-10-20(11-15-21)25(28)29)32-22-12-8-19(9-13-22)24(27)30-16-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-15H,4,7,16-17H2
InChIKeyXZBQSOUUGZLAML-UHFFFAOYSA-N
XLogP4.37
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

3-phenylpropyl 3-(4-nitrobenzoyl)oxybenzoate
CID 17161389
(4-benzoylphenyl) 2-(4-nitrophenoxy)acetate
CID 1069094
3-phenylpropyl 3-[2-(4-bromophenoxy)acetyl]oxybenzoate
CID 17161422
[4-(3-phenylpropoxycarbonyl)phenyl] 4-(2-ethoxyethoxy)benzoate
CID 17138048
1-(4-nitrophenoxy)-3-phenylpropan-2-one
CID 61031518
trimethyl-[1-[8-[4-(4-nitrobenzoyl)oxyphenoxy]octoxy]-1-oxo-3-phenylpropan-2-yl]azanium
CID 10212219
[4-(2-phenoxyethoxycarbonyl)phenyl] 3-nitrobenzoate
CID 17151457
3-phenylpropyl 3-[2-(3,5-dimethylphenoxy)acetyl]oxybenzoate
CID 17161381
benzyl 4-[2-(4-ethylphenoxy)acetyl]oxybenzoate
CID 19179629
benzyl 4-[2-(4-methoxyphenoxy)acetyl]oxybenzoate
CID 19179593
[4-(3-phenylpropoxycarbonyl)phenyl] 3-methylbenzoate
CID 17137945
3-(4-nitrophenyl)propyl hydrogen carbonate
CID 67493125

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 4-[2-(4-nitrophenoxy)acetyl]oxybenzoate?
The IUPAC name of 3-phenylpropyl 4-[2-(4-nitrophenoxy)acetyl]oxybenzoate (CID 17137975) is 3-phenylpropyl 4-[2-(4-nitrophenoxy)acetyl]oxybenzoate.
What is the SMILES notation for 3-phenylpropyl 4-[2-(4-nitrophenoxy)acetyl]oxybenzoate?
The canonical SMILES for 3-phenylpropyl 4-[2-(4-nitrophenoxy)acetyl]oxybenzoate is O=C(COc1ccc([N+](=O)[O-])cc1)Oc1ccc(C(=O)OCCCc2ccccc2)cc1.
What is the InChIKey of 3-phenylpropyl 4-[2-(4-nitrophenoxy)acetyl]oxybenzoate?
The InChIKey is XZBQSOUUGZLAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO7/c26-23(17-31-21-14-10-20(11-15-21)25(28)29)32-22-12-8-19(9-13-22)24(27)30-16-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-15H,4,7,16-17H2.
What are the key properties of 3-phenylpropyl 4-[2-(4-nitrophenoxy)acetyl]oxybenzoate?
3-phenylpropyl 4-[2-(4-nitrophenoxy)acetyl]oxybenzoate has a molecular weight of 435.43 g/mol, XLogP of 4.37, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 4-[2-(4-nitrophenoxy)acetyl]oxybenzoate is sourced from PubChem (CID 17137975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).