(4-nitro-3-phenylmethoxyphenyl) benzenecarboperoxoate

C20H15NO6 — CID 150277979

IUPAC(4-nitro-3-phenylmethoxyphenyl) benzenecarboperoxoate
SMILESO=C(OOc1ccc([N+](=O)[O-])c(OCc2ccccc2)c1)c1ccccc1
InChIInChI=1S/C20H15NO6/c22-20(16-9-5-2-6-10-16)27-26-17-11-12-18(21(23)24)19(13-17)25-14-15-7-3-1-4-8-15/h1-13H,14H2
InChIKeyGEZBDGVXSDBGKV-UHFFFAOYSA-N
MW365.34 g/mol
LogP4.32
Rot. Bonds7

About (4-nitro-3-phenylmethoxyphenyl) benzenecarboperoxoate

(4-nitro-3-phenylmethoxyphenyl) benzenecarboperoxoate (PubChem CID 150277979) has the molecular formula C20H15NO6 and a molecular weight of 365.34 g/mol. Its IUPAC name is (4-nitro-3-phenylmethoxyphenyl) benzenecarboperoxoate.

Molecular Properties

Compound Name(4-nitro-3-phenylmethoxyphenyl) benzenecarboperoxoate
PubChem CID150277979
Molecular FormulaC20H15NO6
Molecular Weight365.34 g/mol
Exact Mass365.09
IUPAC Name(4-nitro-3-phenylmethoxyphenyl) benzenecarboperoxoate
SMILESO=C(OOc1ccc([N+](=O)[O-])c(OCc2ccccc2)c1)c1ccccc1
InChIInChI=1S/C20H15NO6/c22-20(16-9-5-2-6-10-16)27-26-17-11-12-18(21(23)24)19(13-17)25-14-15-7-3-1-4-8-15/h1-13H,14H2
InChIKeyGEZBDGVXSDBGKV-UHFFFAOYSA-N
XLogP4.32
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 54.32
H-Bond Donors ≤ 50
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'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-[[7-(4-nitro-3-phenylmethoxyphenoxy)-1,10-phenanthrolin-4-yl]oxy]benzoate
CID 22979039
2-(4-nitro-3-phenylmethoxyphenyl)acetyl chloride
CID 54561819
1-nitro-2-phenylmethoxy-4-[4-(trifluoromethyl)phenoxy]benzene
CID 142715940
CID 68839040
CID 68839040
bis(3-nitro-4-phenylmethoxyphenyl)methanone
CID 21234669
1-O-ethyl 2-O-(2-nitro-5-phenylmethoxyphenyl) oxalate
CID 11725097
1-nitro-2-phenylmethoxy-4-(trifluoromethyl)benzene
CID 15054011
2-(2-nitro-5-phenylmethoxyphenyl)acetyl chloride
CID 87823610
3-[(4-methylphenyl)methoxy]-4-nitrobenzoic acid
CID 45446282
3-[(3-bromophenyl)methoxy]-4-nitrobenzoic acid
CID 60711490
2-nitro-4-phenylmethoxybenzoic acid
CID 23545885
(4-phenylmethoxycarbonylphenyl) 3-methyl-4-nitrobenzoate
CID 1194547

Frequently Asked Questions

What is the IUPAC name of (4-nitro-3-phenylmethoxyphenyl) benzenecarboperoxoate?
The IUPAC name of (4-nitro-3-phenylmethoxyphenyl) benzenecarboperoxoate (CID 150277979) is (4-nitro-3-phenylmethoxyphenyl) benzenecarboperoxoate.
What is the SMILES notation for (4-nitro-3-phenylmethoxyphenyl) benzenecarboperoxoate?
The canonical SMILES for (4-nitro-3-phenylmethoxyphenyl) benzenecarboperoxoate is O=C(OOc1ccc([N+](=O)[O-])c(OCc2ccccc2)c1)c1ccccc1.
What is the InChIKey of (4-nitro-3-phenylmethoxyphenyl) benzenecarboperoxoate?
The InChIKey is GEZBDGVXSDBGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO6/c22-20(16-9-5-2-6-10-16)27-26-17-11-12-18(21(23)24)19(13-17)25-14-15-7-3-1-4-8-15/h1-13H,14H2.
What are the key properties of (4-nitro-3-phenylmethoxyphenyl) benzenecarboperoxoate?
(4-nitro-3-phenylmethoxyphenyl) benzenecarboperoxoate has a molecular weight of 365.34 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitro-3-phenylmethoxyphenyl) benzenecarboperoxoate is sourced from PubChem (CID 150277979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).