methyl 3-[3-methoxy-1-(4-nitrobenzoyl)oxypropyl]benzoate

C19H19NO7 — CID 166705812

IUPACmethyl 3-[3-methoxy-1-(4-nitrobenzoyl)oxypropyl]benzoate
SMILESCOCCC(OC(=O)c1ccc([N+](=O)[O-])cc1)c1cccc(C(=O)OC)c1
InChIInChI=1S/C19H19NO7/c1-25-11-10-17(14-4-3-5-15(12-14)18(21)26-2)27-19(22)13-6-8-16(9-7-13)20(23)24/h3-9,12,17H,10-11H2,1-2H3
InChIKeyCQDNARXBZMHGSX-UHFFFAOYSA-N
MW373.36 g/mol
LogP3.32
Rot. Bonds8

About methyl 3-[3-methoxy-1-(4-nitrobenzoyl)oxypropyl]benzoate

methyl 3-[3-methoxy-1-(4-nitrobenzoyl)oxypropyl]benzoate (PubChem CID 166705812) has the molecular formula C19H19NO7 and a molecular weight of 373.36 g/mol. Its IUPAC name is methyl 3-[3-methoxy-1-(4-nitrobenzoyl)oxypropyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-methoxy-1-(4-nitrobenzoyl)oxypropyl]benzoate
PubChem CID166705812
Molecular FormulaC19H19NO7
Molecular Weight373.36 g/mol
Exact Mass373.12
IUPAC Namemethyl 3-[3-methoxy-1-(4-nitrobenzoyl)oxypropyl]benzoate
SMILESCOCCC(OC(=O)c1ccc([N+](=O)[O-])cc1)c1cccc(C(=O)OC)c1
InChIInChI=1S/C19H19NO7/c1-25-11-10-17(14-4-3-5-15(12-14)18(21)26-2)27-19(22)13-6-8-16(9-7-13)20(23)24/h3-9,12,17H,10-11H2,1-2H3
InChIKeyCQDNARXBZMHGSX-UHFFFAOYSA-N
XLogP3.32
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-methoxyethyl 3-(4-nitrobenzoyl)oxybenzoate
CID 17170803
methyl 3-[(4-nitrophenyl)carbamoyl]benzoate
CID 17175216
methyl 3-[(4-nitrophenyl)methyl]benzoate
CID 58869357
ethane;methyl 3-nitrobenzoate
CID 166455377
1,3-dinitrobenzene;methyl benzoate
CID 174443884
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
5-O-ethyl 3-O-methyl 2-methyl-6-[3-(4-nitrobenzoyl)oxy-3-phenylpropyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 19980525
methyl 3-[2-(4-nitrophenoxy)ethyl]benzoate
CID 177135212
[2-(4-methoxybenzoyl)oxy-1-phenylethyl] 4-nitrobenzoate
CID 10717064
methyl 4-[[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]amino]benzoate
CID 21211032
methyl 3-(dibromomethyl)benzoate
CID 11174289
methyl 3-[(4-nitrophenyl)methylsulfonylcarbamoyl]benzoate
CID 55823846

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-methoxy-1-(4-nitrobenzoyl)oxypropyl]benzoate?
The IUPAC name of methyl 3-[3-methoxy-1-(4-nitrobenzoyl)oxypropyl]benzoate (CID 166705812) is methyl 3-[3-methoxy-1-(4-nitrobenzoyl)oxypropyl]benzoate.
What is the SMILES notation for methyl 3-[3-methoxy-1-(4-nitrobenzoyl)oxypropyl]benzoate?
The canonical SMILES for methyl 3-[3-methoxy-1-(4-nitrobenzoyl)oxypropyl]benzoate is COCCC(OC(=O)c1ccc([N+](=O)[O-])cc1)c1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[3-methoxy-1-(4-nitrobenzoyl)oxypropyl]benzoate?
The InChIKey is CQDNARXBZMHGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO7/c1-25-11-10-17(14-4-3-5-15(12-14)18(21)26-2)27-19(22)13-6-8-16(9-7-13)20(23)24/h3-9,12,17H,10-11H2,1-2H3.
What are the key properties of methyl 3-[3-methoxy-1-(4-nitrobenzoyl)oxypropyl]benzoate?
methyl 3-[3-methoxy-1-(4-nitrobenzoyl)oxypropyl]benzoate has a molecular weight of 373.36 g/mol, XLogP of 3.32, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-methoxy-1-(4-nitrobenzoyl)oxypropyl]benzoate is sourced from PubChem (CID 166705812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).