1-O-(2-methoxyethyl) 7-O-[2-[2-[2-methoxy-4-[[(2-methoxy-2-oxoethyl)amino]methyl]-5-nitrophenoxy]ethoxy]ethyl] 2-ethyl-2,6,6-trimethylheptanedioate;2-methoxyethyl 2-methylprop-2-enoate;2-[2-[2-methoxy-4-[[(2-methoxy-2-oxoethyl)amino]methyl]-5-nitrophenoxy]ethoxy]ethyl 2-methylprop-2-enoate

C56H86N4O24 — CID 162184125

IUPAC1-O-(2-methoxyethyl) 7-O-[2-[2-[2-methoxy-4-[[(2-methoxy-2-oxoethyl)amino]methyl]-5-nitrophenoxy]ethoxy]ethyl] 2-ethyl-2,6,6-trimethylheptanedioate;2-methoxyethyl 2-methylprop-2-enoate;2-[2-[2-methoxy-4-[[(2-methoxy-2-oxoethyl)amino]methyl]-5-nitrophenoxy]ethoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC.C=C(C)C(=O)OCCOCCOc1cc([N+](=O)[O-])c(CNCC(=O)OC)cc1OC.CCC(C)(CCCC(C)(C)C(=O)OCCOCCOc1cc([N+](=O)[O-])c(CNCC(=O)OC)cc1OC)C(=O)OCCOC
InChIInChI=1S/C30H48N2O12.C19H26N2O9.C7H12O3/c1-8-30(4,28(35)44-15-12-38-5)11-9-10-29(2,3)27(34)43-17-14-41-13-16-42-25-19-23(32(36)37)22(18-24(25)39-6)20-31-21-26(33)40-7;1-13(2)19(23)30-8-6-28-5-7-29-17-10-15(21(24)25)14(9-16(17)26-3)11-20-12-18(22)27-4;1-6(2)7(8)10-5-4-9-3/h18-19,31H,8-17,20-21H2,1-7H3;9-10,20H,1,5-8,11-12H2,2-4H3;1,4-5H2,2-3H3
InChIKeyZPKXFTIVVVUOBE-UHFFFAOYSA-N
MW1199.31 g/mol
LogP5.74
Rot. Bonds41

About 1-O-(2-methoxyethyl) 7-O-[2-[2-[2-methoxy-4-[[(2-methoxy-2-oxoethyl)amino]methyl]-5-nitrophenoxy]ethoxy]ethyl] 2-ethyl-2,6,6-trimethylheptanedioate;2-methoxyethyl 2-methylprop-2-enoate;2-[2-[2-methoxy-4-[[(2-methoxy-2-oxoethyl)amino]methyl]-5-nitrophenoxy]ethoxy]ethyl 2-methylprop-2-enoate

1-O-(2-methoxyethyl) 7-O-[2-[2-[2-methoxy-4-[[(2-methoxy-2-oxoethyl)amino]methyl]-5-nitrophenoxy]ethoxy]ethyl] 2-ethyl-2,6,6-trimethylheptanedioate;2-methoxyethyl 2-methylprop-2-enoate;2-[2-[2-methoxy-4-[[(2-methoxy-2-oxoethyl)amino]methyl]-5-nitrophenoxy]ethoxy]ethyl 2-methylprop-2-enoate (PubChem CID 162184125) has the molecular formula C56H86N4O24 and a molecular weight of 1199.31 g/mol. Its IUPAC name is 1-O-(2-methoxyethyl) 7-O-[2-[2-[2-methoxy-4-[[(2-methoxy-2-oxoethyl)amino]methyl]-5-nitrophenoxy]ethoxy]ethyl] 2-ethyl-2,6,6-trimethylheptanedioate;2-methoxyethyl 2-methylprop-2-enoate;2-[2-[2-methoxy-4-[[(2-methoxy-2-oxoethyl)amino]methyl]-5-nitrophenoxy]ethoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-O-(2-methoxyethyl) 7-O-[2-[2-[2-methoxy-4-[[(2-methoxy-2-oxoethyl)amino]methyl]-5-nitrophenoxy]ethoxy]ethyl] 2-ethyl-2,6,6-trimethylheptanedioate;2-methoxyethyl 2-methylprop-2-enoate;2-[2-[2-methoxy-4-[[(2-methoxy-2-oxoethyl)amino]methyl]-5-nitrophenoxy]ethoxy]ethyl 2-methylprop-2-enoate
PubChem CID162184125
Molecular FormulaC56H86N4O24
Molecular Weight1199.31 g/mol
Exact Mass1198.56
IUPAC Name1-O-(2-methoxyethyl) 7-O-[2-[2-[2-methoxy-4-[[(2-methoxy-2-oxoethyl)amino]methyl]-5-nitrophenoxy]ethoxy]ethyl] 2-ethyl-2,6,6-trimethylheptanedioate;2-methoxyethyl 2-methylprop-2-enoate;2-[2-[2-methoxy-4-[[(2-methoxy-2-oxoethyl)amino]methyl]-5-nitrophenoxy]ethoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC.C=C(C)C(=O)OCCOCCOc1cc([N+](=O)[O-])c(CNCC(=O)OC)cc1OC.CCC(C)(CCCC(C)(C)C(=O)OCCOCCOc1cc([N+](=O)[O-])c(CNCC(=O)OC)cc1OC)C(=O)OCCOC
InChIInChI=1S/C30H48N2O12.C19H26N2O9.C7H12O3/c1-8-30(4,28(35)44-15-12-38-5)11-9-10-29(2,3)27(34)43-17-14-41-13-16-42-25-19-23(32(36)37)22(18-24(25)39-6)20-31-21-26(33)40-7;1-13(2)19(23)30-8-6-28-5-7-29-17-10-15(21(24)25)14(9-16(17)26-3)11-20-12-18(22)27-4;1-6(2)7(8)10-5-4-9-3/h18-19,31H,8-17,20-21H2,1-7H3;9-10,20H,1,5-8,11-12H2,2-4H3;1,4-5H2,2-3H3
InChIKeyZPKXFTIVVVUOBE-UHFFFAOYSA-N
XLogP5.74
TPSA341.98 Ų
H-Bond Donors2
H-Bond Acceptors26
Rotatable Bonds41
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001199.31
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-O-(2-methoxyethyl) 7-O-[2-[2-[2-methoxy-4-[[(2-methoxy-2-oxoethyl)amino]methyl]-5-nitrophenoxy]ethoxy]ethyl] 2-ethyl-2,6,6-trimethylheptanedioate;2-methoxyethyl 2-methylprop-2-enoate;2-[2-[2-methoxy-4-[[(2-methoxy-2-oxoethyl)amino]methyl]-5-nitrophenoxy]ethoxy]ethyl 2-methylprop-2-enoate with MolForge

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Related Compounds

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ethyl 4-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]piperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 1-O-(2-methoxyethyl) 7-O-[2-[2-[2-methoxy-4-[[(2-methoxy-2-oxoethyl)amino]methyl]-5-nitrophenoxy]ethoxy]ethyl] 2-ethyl-2,6,6-trimethylheptanedioate;2-methoxyethyl 2-methylprop-2-enoate;2-[2-[2-methoxy-4-[[(2-methoxy-2-oxoethyl)amino]methyl]-5-nitrophenoxy]ethoxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 1-O-(2-methoxyethyl) 7-O-[2-[2-[2-methoxy-4-[[(2-methoxy-2-oxoethyl)amino]methyl]-5-nitrophenoxy]ethoxy]ethyl] 2-ethyl-2,6,6-trimethylheptanedioate;2-methoxyethyl 2-methylprop-2-enoate;2-[2-[2-methoxy-4-[[(2-methoxy-2-oxoethyl)amino]methyl]-5-nitrophenoxy]ethoxy]ethyl 2-methylprop-2-enoate (CID 162184125) is 1-O-(2-methoxyethyl) 7-O-[2-[2-[2-methoxy-4-[[(2-methoxy-2-oxoethyl)amino]methyl]-5-nitrophenoxy]ethoxy]ethyl] 2-ethyl-2,6,6-trimethylheptanedioate;2-methoxyethyl 2-methylprop-2-enoate;2-[2-[2-methoxy-4-[[(2-methoxy-2-oxoethyl)amino]methyl]-5-nitrophenoxy]ethoxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-O-(2-methoxyethyl) 7-O-[2-[2-[2-methoxy-4-[[(2-methoxy-2-oxoethyl)amino]methyl]-5-nitrophenoxy]ethoxy]ethyl] 2-ethyl-2,6,6-trimethylheptanedioate;2-methoxyethyl 2-methylprop-2-enoate;2-[2-[2-methoxy-4-[[(2-methoxy-2-oxoethyl)amino]methyl]-5-nitrophenoxy]ethoxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 1-O-(2-methoxyethyl) 7-O-[2-[2-[2-methoxy-4-[[(2-methoxy-2-oxoethyl)amino]methyl]-5-nitrophenoxy]ethoxy]ethyl] 2-ethyl-2,6,6-trimethylheptanedioate;2-methoxyethyl 2-methylprop-2-enoate;2-[2-[2-methoxy-4-[[(2-methoxy-2-oxoethyl)amino]methyl]-5-nitrophenoxy]ethoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOC.C=C(C)C(=O)OCCOCCOc1cc([N+](=O)[O-])c(CNCC(=O)OC)cc1OC.CCC(C)(CCCC(C)(C)C(=O)OCCOCCOc1cc([N+](=O)[O-])c(CNCC(=O)OC)cc1OC)C(=O)OCCOC.
What is the InChIKey of 1-O-(2-methoxyethyl) 7-O-[2-[2-[2-methoxy-4-[[(2-methoxy-2-oxoethyl)amino]methyl]-5-nitrophenoxy]ethoxy]ethyl] 2-ethyl-2,6,6-trimethylheptanedioate;2-methoxyethyl 2-methylprop-2-enoate;2-[2-[2-methoxy-4-[[(2-methoxy-2-oxoethyl)amino]methyl]-5-nitrophenoxy]ethoxy]ethyl 2-methylprop-2-enoate?
The InChIKey is ZPKXFTIVVVUOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N2O12.C19H26N2O9.C7H12O3/c1-8-30(4,28(35)44-15-12-38-5)11-9-10-29(2,3)27(34)43-17-14-41-13-16-42-25-19-23(32(36)37)22(18-24(25)39-6)20-31-21-26(33)40-7;1-13(2)19(23)30-8-6-28-5-7-29-17-10-15(21(24)25)14(9-16(17)26-3)11-20-12-18(22)27-4;1-6(2)7(8)10-5-4-9-3/h18-19,31H,8-17,20-21H2,1-7H3;9-10,20H,1,5-8,11-12H2,2-4H3;1,4-5H2,2-3H3.
What are the key properties of 1-O-(2-methoxyethyl) 7-O-[2-[2-[2-methoxy-4-[[(2-methoxy-2-oxoethyl)amino]methyl]-5-nitrophenoxy]ethoxy]ethyl] 2-ethyl-2,6,6-trimethylheptanedioate;2-methoxyethyl 2-methylprop-2-enoate;2-[2-[2-methoxy-4-[[(2-methoxy-2-oxoethyl)amino]methyl]-5-nitrophenoxy]ethoxy]ethyl 2-methylprop-2-enoate?
1-O-(2-methoxyethyl) 7-O-[2-[2-[2-methoxy-4-[[(2-methoxy-2-oxoethyl)amino]methyl]-5-nitrophenoxy]ethoxy]ethyl] 2-ethyl-2,6,6-trimethylheptanedioate;2-methoxyethyl 2-methylprop-2-enoate;2-[2-[2-methoxy-4-[[(2-methoxy-2-oxoethyl)amino]methyl]-5-nitrophenoxy]ethoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 1199.31 g/mol, XLogP of 5.74, 41 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-methoxyethyl) 7-O-[2-[2-[2-methoxy-4-[[(2-methoxy-2-oxoethyl)amino]methyl]-5-nitrophenoxy]ethoxy]ethyl] 2-ethyl-2,6,6-trimethylheptanedioate;2-methoxyethyl 2-methylprop-2-enoate;2-[2-[2-methoxy-4-[[(2-methoxy-2-oxoethyl)amino]methyl]-5-nitrophenoxy]ethoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 162184125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).