benzyl 2-methyl-3-(4-nitrophenoxy)carbonyloxy-2-[(4-nitrophenoxy)carbonyloxymethyl]propanoate

C26H22N2O12 — CID 169049067

IUPACbenzyl 2-methyl-3-(4-nitrophenoxy)carbonyloxy-2-[(4-nitrophenoxy)carbonyloxymethyl]propanoate
SMILESCC(COC(=O)Oc1ccc([N+](=O)[O-])cc1)(COC(=O)Oc1ccc([N+](=O)[O-])cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H22N2O12/c1-26(23(29)36-15-18-5-3-2-4-6-18,16-37-24(30)39-21-11-7-19(8-12-21)27(32)33)17-38-25(31)40-22-13-9-20(10-14-22)28(34)35/h2-14H,15-17H2,1H3
InChIKeyNVTYVHLBIYEBJZ-UHFFFAOYSA-N
MW554.46 g/mol
LogP4.98
Rot. Bonds11

About benzyl 2-methyl-3-(4-nitrophenoxy)carbonyloxy-2-[(4-nitrophenoxy)carbonyloxymethyl]propanoate

benzyl 2-methyl-3-(4-nitrophenoxy)carbonyloxy-2-[(4-nitrophenoxy)carbonyloxymethyl]propanoate (PubChem CID 169049067) has the molecular formula C26H22N2O12 and a molecular weight of 554.46 g/mol. Its IUPAC name is benzyl 2-methyl-3-(4-nitrophenoxy)carbonyloxy-2-[(4-nitrophenoxy)carbonyloxymethyl]propanoate.

Molecular Properties

Compound Namebenzyl 2-methyl-3-(4-nitrophenoxy)carbonyloxy-2-[(4-nitrophenoxy)carbonyloxymethyl]propanoate
PubChem CID169049067
Molecular FormulaC26H22N2O12
Molecular Weight554.46 g/mol
Exact Mass554.12
IUPAC Namebenzyl 2-methyl-3-(4-nitrophenoxy)carbonyloxy-2-[(4-nitrophenoxy)carbonyloxymethyl]propanoate
SMILESCC(COC(=O)Oc1ccc([N+](=O)[O-])cc1)(COC(=O)Oc1ccc([N+](=O)[O-])cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H22N2O12/c1-26(23(29)36-15-18-5-3-2-4-6-18,16-37-24(30)39-21-11-7-19(8-12-21)27(32)33)17-38-25(31)40-22-13-9-20(10-14-22)28(34)35/h2-14H,15-17H2,1H3
InChIKeyNVTYVHLBIYEBJZ-UHFFFAOYSA-N
XLogP4.98
TPSA183.64 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.46
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] benzoate
CID 155140389
benzyl 4-(4-nitrophenoxy)carbonyloxybutanoate
CID 146628720
(3-chlorophenyl)methyl (4-nitrophenyl) carbonate
CID 22075943
(4-nitrophenyl) 2-[methyl(phenylmethoxycarbonyl)amino]acetate
CID 21283416
(4-nitrophenyl) 2-(phenylmethoxycarbonylamino)butanoate
CID 70581994
[3-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]carbamic acid
CID 138585746
3-methyl-3-(4-nitrophenoxy)-1-phenylbutan-2-one
CID 158264769
(4-nitrophenyl) N-(2-methyl-1-phenylpropan-2-yl)carbamate
CID 59365414
3-O-benzyl 1-O-(4-nitrophenyl) (2R)-2-(4-aminobutyl)-2-(phenylmethoxycarbonylamino)propanedioate
CID 57261007
benzyl (4-methylphenyl) carbonate
CID 118690287
2-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]butanedioic acid
CID 175556752
(4-nitrophenyl) (2S)-2-amino-3-phenylpropanoate
CID 10924141

Frequently Asked Questions

What is the IUPAC name of benzyl 2-methyl-3-(4-nitrophenoxy)carbonyloxy-2-[(4-nitrophenoxy)carbonyloxymethyl]propanoate?
The IUPAC name of benzyl 2-methyl-3-(4-nitrophenoxy)carbonyloxy-2-[(4-nitrophenoxy)carbonyloxymethyl]propanoate (CID 169049067) is benzyl 2-methyl-3-(4-nitrophenoxy)carbonyloxy-2-[(4-nitrophenoxy)carbonyloxymethyl]propanoate.
What is the SMILES notation for benzyl 2-methyl-3-(4-nitrophenoxy)carbonyloxy-2-[(4-nitrophenoxy)carbonyloxymethyl]propanoate?
The canonical SMILES for benzyl 2-methyl-3-(4-nitrophenoxy)carbonyloxy-2-[(4-nitrophenoxy)carbonyloxymethyl]propanoate is CC(COC(=O)Oc1ccc([N+](=O)[O-])cc1)(COC(=O)Oc1ccc([N+](=O)[O-])cc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-methyl-3-(4-nitrophenoxy)carbonyloxy-2-[(4-nitrophenoxy)carbonyloxymethyl]propanoate?
The InChIKey is NVTYVHLBIYEBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O12/c1-26(23(29)36-15-18-5-3-2-4-6-18,16-37-24(30)39-21-11-7-19(8-12-21)27(32)33)17-38-25(31)40-22-13-9-20(10-14-22)28(34)35/h2-14H,15-17H2,1H3.
What are the key properties of benzyl 2-methyl-3-(4-nitrophenoxy)carbonyloxy-2-[(4-nitrophenoxy)carbonyloxymethyl]propanoate?
benzyl 2-methyl-3-(4-nitrophenoxy)carbonyloxy-2-[(4-nitrophenoxy)carbonyloxymethyl]propanoate has a molecular weight of 554.46 g/mol, XLogP of 4.98, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methyl-3-(4-nitrophenoxy)carbonyloxy-2-[(4-nitrophenoxy)carbonyloxymethyl]propanoate is sourced from PubChem (CID 169049067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).