1-O-ethyl 2-O-(2-nitro-5-phenylmethoxyphenyl) oxalate

C17H15NO7 — CID 11725097

IUPAC1-O-ethyl 2-O-(2-nitro-5-phenylmethoxyphenyl) oxalate
SMILESCCOC(=O)C(=O)Oc1cc(OCc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H15NO7/c1-2-23-16(19)17(20)25-15-10-13(8-9-14(15)18(21)22)24-11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3
InChIKeySBQZPARQMNKHST-UHFFFAOYSA-N
MW345.31 g/mol
LogP2.64
Rot. Bonds6

About 1-O-ethyl 2-O-(2-nitro-5-phenylmethoxyphenyl) oxalate

1-O-ethyl 2-O-(2-nitro-5-phenylmethoxyphenyl) oxalate (PubChem CID 11725097) has the molecular formula C17H15NO7 and a molecular weight of 345.31 g/mol. Its IUPAC name is 1-O-ethyl 2-O-(2-nitro-5-phenylmethoxyphenyl) oxalate.

Molecular Properties

Compound Name1-O-ethyl 2-O-(2-nitro-5-phenylmethoxyphenyl) oxalate
PubChem CID11725097
Molecular FormulaC17H15NO7
Molecular Weight345.31 g/mol
Exact Mass345.08
IUPAC Name1-O-ethyl 2-O-(2-nitro-5-phenylmethoxyphenyl) oxalate
SMILESCCOC(=O)C(=O)Oc1cc(OCc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H15NO7/c1-2-23-16(19)17(20)25-15-10-13(8-9-14(15)18(21)22)24-11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3
InChIKeySBQZPARQMNKHST-UHFFFAOYSA-N
XLogP2.64
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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-(2-nitro-5-phenylmethoxyphenyl)acetyl chloride
CID 87823610
propan-2-yl 2-(2-nitro-5-phenylmethoxyphenyl)acetate
CID 19603840
benzyl 2-nitro-4-phenylmethoxybenzoate;ethane
CID 91011347
2-nitro-4-phenylmethoxybenzoic acid
CID 23545885
(4-nitro-3-phenylmethoxyphenyl) benzenecarboperoxoate
CID 150277979
ethyl 4-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]-2,4-dioxobutanoate
CID 66758581
(E)-1-(2-nitro-5-phenylmethoxyphenyl)but-2-en-1-one
CID 21353731
CID 68839040
CID 68839040
ethyl (Z)-2-ethoxy-3-(2-ethoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 68616308
2-(chloromethyl)-1-nitro-4-phenylmethoxybenzene
CID 11832719
2-(2-nitro-4-phenylmethoxyphenyl)propanedioic acid
CID 23001642
ethyl 2-(3-phenylmethoxyphenyl)prop-2-enoate
CID 69253409

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 2-O-(2-nitro-5-phenylmethoxyphenyl) oxalate?
The IUPAC name of 1-O-ethyl 2-O-(2-nitro-5-phenylmethoxyphenyl) oxalate (CID 11725097) is 1-O-ethyl 2-O-(2-nitro-5-phenylmethoxyphenyl) oxalate.
What is the SMILES notation for 1-O-ethyl 2-O-(2-nitro-5-phenylmethoxyphenyl) oxalate?
The canonical SMILES for 1-O-ethyl 2-O-(2-nitro-5-phenylmethoxyphenyl) oxalate is CCOC(=O)C(=O)Oc1cc(OCc2ccccc2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-O-ethyl 2-O-(2-nitro-5-phenylmethoxyphenyl) oxalate?
The InChIKey is SBQZPARQMNKHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO7/c1-2-23-16(19)17(20)25-15-10-13(8-9-14(15)18(21)22)24-11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3.
What are the key properties of 1-O-ethyl 2-O-(2-nitro-5-phenylmethoxyphenyl) oxalate?
1-O-ethyl 2-O-(2-nitro-5-phenylmethoxyphenyl) oxalate has a molecular weight of 345.31 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 2-O-(2-nitro-5-phenylmethoxyphenyl) oxalate is sourced from PubChem (CID 11725097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).