ethyl 2-[[4,5-bis(hydroxymethyl)-2-nitrophenyl]methoxycarbonyloxy]-2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonyloxy]acetate

C24H26N2O16 — CID 126681123

IUPACethyl 2-[[4,5-bis(hydroxymethyl)-2-nitrophenyl]methoxycarbonyloxy]-2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonyloxy]acetate
SMILESCCOC(=O)C(OC(=O)OCc1cc(CO)c(CO)cc1[N+](=O)[O-])OC(=O)OCc1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C24H26N2O16/c1-4-38-21(29)22(41-23(30)39-11-15-5-13(9-27)14(10-28)6-17(15)25(32)33)42-24(31)40-12-16-7-19(36-2)20(37-3)8-18(16)26(34)35/h5-8,22,27-28H,4,9-12H2,1-3H3
InChIKeyHALQUKLQRQMGOO-UHFFFAOYSA-N
MW598.47 g/mol
LogP2.40
Rot. Bonds14

About ethyl 2-[[4,5-bis(hydroxymethyl)-2-nitrophenyl]methoxycarbonyloxy]-2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonyloxy]acetate

ethyl 2-[[4,5-bis(hydroxymethyl)-2-nitrophenyl]methoxycarbonyloxy]-2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonyloxy]acetate (PubChem CID 126681123) has the molecular formula C24H26N2O16 and a molecular weight of 598.47 g/mol. Its IUPAC name is ethyl 2-[[4,5-bis(hydroxymethyl)-2-nitrophenyl]methoxycarbonyloxy]-2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonyloxy]acetate.

Molecular Properties

Compound Nameethyl 2-[[4,5-bis(hydroxymethyl)-2-nitrophenyl]methoxycarbonyloxy]-2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonyloxy]acetate
PubChem CID126681123
Molecular FormulaC24H26N2O16
Molecular Weight598.47 g/mol
Exact Mass598.13
IUPAC Nameethyl 2-[[4,5-bis(hydroxymethyl)-2-nitrophenyl]methoxycarbonyloxy]-2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonyloxy]acetate
SMILESCCOC(=O)C(OC(=O)OCc1cc(CO)c(CO)cc1[N+](=O)[O-])OC(=O)OCc1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C24H26N2O16/c1-4-38-21(29)22(41-23(30)39-11-15-5-13(9-27)14(10-28)6-17(15)25(32)33)42-24(31)40-12-16-7-19(36-2)20(37-3)8-18(16)26(34)35/h5-8,22,27-28H,4,9-12H2,1-3H3
InChIKeyHALQUKLQRQMGOO-UHFFFAOYSA-N
XLogP2.40
TPSA242.56 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.47
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze ethyl 2-[[4,5-bis(hydroxymethyl)-2-nitrophenyl]methoxycarbonyloxy]-2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonyloxy]acetate with MolForge

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Related Compounds

(4,5-dimethoxy-2-nitrophenyl)methyl methyl carbonate
CID 163219715
bis((4,5-dimethoxy-2-nitrophenyl)methyl propanoate);methane
CID 160819658
(4,5-dimethoxy-2-nitrophenyl)methyl 2-methylbutan-2-yl carbonate
CID 170387678
(4-ethoxy-5-methoxy-2-nitrophenyl)methanol
CID 43311689
ethyl 3-[(4,5-dimethoxy-2-nitrophenyl)methoxymethoxy]-2-methoxy-3-methylbutanoate
CID 144955666
2-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]butanamide
CID 62901575
(4,5-dimethoxy-2-nitrophenyl)methyl N-methylcarbamate;ethane
CID 170600738
(2S)-2-amino-4-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-4-oxobutanoic acid
CID 118912666
methyl (2S)-2-amino-3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]propanoate
CID 135564323
(4,5-dimethoxy-2-nitrophenyl)methyl (4-nitro-2-phenylphenyl) carbonate
CID 140565227
(5-methoxy-4-methyl-2-nitrophenyl)methyl propanoate
CID 59710826
(4,5-dimethoxy-2-nitrophenyl)methyl carbamoperoxoate
CID 155576632

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4,5-bis(hydroxymethyl)-2-nitrophenyl]methoxycarbonyloxy]-2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonyloxy]acetate?
The IUPAC name of ethyl 2-[[4,5-bis(hydroxymethyl)-2-nitrophenyl]methoxycarbonyloxy]-2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonyloxy]acetate (CID 126681123) is ethyl 2-[[4,5-bis(hydroxymethyl)-2-nitrophenyl]methoxycarbonyloxy]-2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonyloxy]acetate.
What is the SMILES notation for ethyl 2-[[4,5-bis(hydroxymethyl)-2-nitrophenyl]methoxycarbonyloxy]-2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonyloxy]acetate?
The canonical SMILES for ethyl 2-[[4,5-bis(hydroxymethyl)-2-nitrophenyl]methoxycarbonyloxy]-2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonyloxy]acetate is CCOC(=O)C(OC(=O)OCc1cc(CO)c(CO)cc1[N+](=O)[O-])OC(=O)OCc1cc(OC)c(OC)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[[4,5-bis(hydroxymethyl)-2-nitrophenyl]methoxycarbonyloxy]-2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonyloxy]acetate?
The InChIKey is HALQUKLQRQMGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O16/c1-4-38-21(29)22(41-23(30)39-11-15-5-13(9-27)14(10-28)6-17(15)25(32)33)42-24(31)40-12-16-7-19(36-2)20(37-3)8-18(16)26(34)35/h5-8,22,27-28H,4,9-12H2,1-3H3.
What are the key properties of ethyl 2-[[4,5-bis(hydroxymethyl)-2-nitrophenyl]methoxycarbonyloxy]-2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonyloxy]acetate?
ethyl 2-[[4,5-bis(hydroxymethyl)-2-nitrophenyl]methoxycarbonyloxy]-2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonyloxy]acetate has a molecular weight of 598.47 g/mol, XLogP of 2.40, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4,5-bis(hydroxymethyl)-2-nitrophenyl]methoxycarbonyloxy]-2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonyloxy]acetate is sourced from PubChem (CID 126681123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).