2-(4,5-diethoxy-2-nitrophenyl)ethyl 4-sulfanylbutanoate;2-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-sulfanylbutanoate;3-sulfanylpropyl 3-(4,5-diethoxy-2-nitrophenyl)propanoate;3-sulfanylpropyl 3-(4,5-dimethoxy-2-nitrophenyl)propanoate

C60H84N4O24S4 — CID 163504394

IUPAC2-(4,5-diethoxy-2-nitrophenyl)ethyl 4-sulfanylbutanoate;2-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-sulfanylbutanoate;3-sulfanylpropyl 3-(4,5-diethoxy-2-nitrophenyl)propanoate;3-sulfanylpropyl 3-(4,5-dimethoxy-2-nitrophenyl)propanoate
SMILESCCOc1cc(CCC(=O)OCCCS)c([N+](=O)[O-])cc1OCC.CCOc1cc(CCOC(=O)CCCS)c([N+](=O)[O-])cc1OCC.COc1cc(CCC(=O)OCCCS)c([N+](=O)[O-])cc1OC.COc1cc(CCOC(=O)CCCS)c([N+](=O)[O-])cc1OC
InChIInChI=1S/2C16H23NO6S.2C14H19NO6S/c1-3-21-14-10-12(6-7-16(18)23-8-5-9-24)13(17(19)20)11-15(14)22-4-2;1-3-21-14-10-12(7-8-23-16(18)6-5-9-24)13(17(19)20)11-15(14)22-4-2;1-19-12-8-10(4-5-14(16)21-6-3-7-22)11(15(17)18)9-13(12)20-2;1-19-12-8-10(5-6-21-14(16)4-3-7-22)11(15(17)18)9-13(12)20-2/h2*10-11,24H,3-9H2,1-2H3;2*8-9,22H,3-7H2,1-2H3
InChIKeyCXJIWDCCVBZKOV-UHFFFAOYSA-N
MW1373.60 g/mol
LogP11.19
Rot. Bonds40

About 2-(4,5-diethoxy-2-nitrophenyl)ethyl 4-sulfanylbutanoate;2-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-sulfanylbutanoate;3-sulfanylpropyl 3-(4,5-diethoxy-2-nitrophenyl)propanoate;3-sulfanylpropyl 3-(4,5-dimethoxy-2-nitrophenyl)propanoate

2-(4,5-diethoxy-2-nitrophenyl)ethyl 4-sulfanylbutanoate;2-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-sulfanylbutanoate;3-sulfanylpropyl 3-(4,5-diethoxy-2-nitrophenyl)propanoate;3-sulfanylpropyl 3-(4,5-dimethoxy-2-nitrophenyl)propanoate (PubChem CID 163504394) has the molecular formula C60H84N4O24S4 and a molecular weight of 1373.60 g/mol. Its IUPAC name is 2-(4,5-diethoxy-2-nitrophenyl)ethyl 4-sulfanylbutanoate;2-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-sulfanylbutanoate;3-sulfanylpropyl 3-(4,5-diethoxy-2-nitrophenyl)propanoate;3-sulfanylpropyl 3-(4,5-dimethoxy-2-nitrophenyl)propanoate.

Molecular Properties

Compound Name2-(4,5-diethoxy-2-nitrophenyl)ethyl 4-sulfanylbutanoate;2-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-sulfanylbutanoate;3-sulfanylpropyl 3-(4,5-diethoxy-2-nitrophenyl)propanoate;3-sulfanylpropyl 3-(4,5-dimethoxy-2-nitrophenyl)propanoate
PubChem CID163504394
Molecular FormulaC60H84N4O24S4
Molecular Weight1373.60 g/mol
Exact Mass1372.44
IUPAC Name2-(4,5-diethoxy-2-nitrophenyl)ethyl 4-sulfanylbutanoate;2-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-sulfanylbutanoate;3-sulfanylpropyl 3-(4,5-diethoxy-2-nitrophenyl)propanoate;3-sulfanylpropyl 3-(4,5-dimethoxy-2-nitrophenyl)propanoate
SMILESCCOc1cc(CCC(=O)OCCCS)c([N+](=O)[O-])cc1OCC.CCOc1cc(CCOC(=O)CCCS)c([N+](=O)[O-])cc1OCC.COc1cc(CCC(=O)OCCCS)c([N+](=O)[O-])cc1OC.COc1cc(CCOC(=O)CCCS)c([N+](=O)[O-])cc1OC
InChIInChI=1S/2C16H23NO6S.2C14H19NO6S/c1-3-21-14-10-12(6-7-16(18)23-8-5-9-24)13(17(19)20)11-15(14)22-4-2;1-3-21-14-10-12(7-8-23-16(18)6-5-9-24)13(17(19)20)11-15(14)22-4-2;1-19-12-8-10(4-5-14(16)21-6-3-7-22)11(15(17)18)9-13(12)20-2;1-19-12-8-10(5-6-21-14(16)4-3-7-22)11(15(17)18)9-13(12)20-2/h2*10-11,24H,3-9H2,1-2H3;2*8-9,22H,3-7H2,1-2H3
InChIKeyCXJIWDCCVBZKOV-UHFFFAOYSA-N
XLogP11.19
TPSA351.60 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds40
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001373.60
LogP ≤ 511.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-(4,5-diethoxy-2-nitrophenyl)ethyl 4-sulfanylbutanoate;2-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-sulfanylbutanoate;3-sulfanylpropyl 3-(4,5-diethoxy-2-nitrophenyl)propanoate;3-sulfanylpropyl 3-(4,5-dimethoxy-2-nitrophenyl)propanoate with MolForge

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Related Compounds

2-(4,5-diethoxy-2-nitrophenyl)ethyl 3-sulfanylpropanoate;(4,5-diethoxy-2-nitrophenyl)methyl 4-sulfanylbutanoate;2-(4,5-dimethoxy-2-nitrophenyl)ethyl 3-sulfanylpropanoate;(4,5-dimethoxy-2-nitrophenyl)methyl 4-sulfanylbutanoate;3-sulfanylpropyl 2-(4,5-diethoxy-2-nitrophenyl)acetate;3-sulfanylpropyl 2-(4,5-dimethoxy-2-nitrophenyl)acetate
CID 163768251
2-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-sulfanylbutanoate
CID 163504396
(4,5-diethoxy-2-nitrophenyl)methyl 4-sulfanylbutanoate
CID 163768257
2-(5-ethoxy-4-methoxy-2-nitrophenyl)ethanamine
CID 112720413
(4-ethoxy-5-methoxy-2-nitrophenyl)methanol
CID 43311689
N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-sulfanylbutanamide
CID 89253886
ethyl 3-[(4,5-dimethoxy-2-nitrophenyl)methylamino]propanoate
CID 3985302
4-[(5-methoxy-2-nitro-4-propoxyphenyl)methoxy]butane-1-thiol
CID 89253882
1-ethoxy-2-methoxy-5-methyl-4-nitrobenzene
CID 57346293
4-[4-(aminomethyl)-2-methoxy-5-nitrophenoxy]butanoic acid
CID 91418392
ethyl 6-(4-formyl-2-methoxy-5-nitrophenoxy)hexanoate
CID 126622319
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 35350220

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-diethoxy-2-nitrophenyl)ethyl 4-sulfanylbutanoate;2-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-sulfanylbutanoate;3-sulfanylpropyl 3-(4,5-diethoxy-2-nitrophenyl)propanoate;3-sulfanylpropyl 3-(4,5-dimethoxy-2-nitrophenyl)propanoate?
The IUPAC name of 2-(4,5-diethoxy-2-nitrophenyl)ethyl 4-sulfanylbutanoate;2-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-sulfanylbutanoate;3-sulfanylpropyl 3-(4,5-diethoxy-2-nitrophenyl)propanoate;3-sulfanylpropyl 3-(4,5-dimethoxy-2-nitrophenyl)propanoate (CID 163504394) is 2-(4,5-diethoxy-2-nitrophenyl)ethyl 4-sulfanylbutanoate;2-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-sulfanylbutanoate;3-sulfanylpropyl 3-(4,5-diethoxy-2-nitrophenyl)propanoate;3-sulfanylpropyl 3-(4,5-dimethoxy-2-nitrophenyl)propanoate.
What is the SMILES notation for 2-(4,5-diethoxy-2-nitrophenyl)ethyl 4-sulfanylbutanoate;2-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-sulfanylbutanoate;3-sulfanylpropyl 3-(4,5-diethoxy-2-nitrophenyl)propanoate;3-sulfanylpropyl 3-(4,5-dimethoxy-2-nitrophenyl)propanoate?
The canonical SMILES for 2-(4,5-diethoxy-2-nitrophenyl)ethyl 4-sulfanylbutanoate;2-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-sulfanylbutanoate;3-sulfanylpropyl 3-(4,5-diethoxy-2-nitrophenyl)propanoate;3-sulfanylpropyl 3-(4,5-dimethoxy-2-nitrophenyl)propanoate is CCOc1cc(CCC(=O)OCCCS)c([N+](=O)[O-])cc1OCC.CCOc1cc(CCOC(=O)CCCS)c([N+](=O)[O-])cc1OCC.COc1cc(CCC(=O)OCCCS)c([N+](=O)[O-])cc1OC.COc1cc(CCOC(=O)CCCS)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 2-(4,5-diethoxy-2-nitrophenyl)ethyl 4-sulfanylbutanoate;2-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-sulfanylbutanoate;3-sulfanylpropyl 3-(4,5-diethoxy-2-nitrophenyl)propanoate;3-sulfanylpropyl 3-(4,5-dimethoxy-2-nitrophenyl)propanoate?
The InChIKey is CXJIWDCCVBZKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H23NO6S.2C14H19NO6S/c1-3-21-14-10-12(6-7-16(18)23-8-5-9-24)13(17(19)20)11-15(14)22-4-2;1-3-21-14-10-12(7-8-23-16(18)6-5-9-24)13(17(19)20)11-15(14)22-4-2;1-19-12-8-10(4-5-14(16)21-6-3-7-22)11(15(17)18)9-13(12)20-2;1-19-12-8-10(5-6-21-14(16)4-3-7-22)11(15(17)18)9-13(12)20-2/h2*10-11,24H,3-9H2,1-2H3;2*8-9,22H,3-7H2,1-2H3.
What are the key properties of 2-(4,5-diethoxy-2-nitrophenyl)ethyl 4-sulfanylbutanoate;2-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-sulfanylbutanoate;3-sulfanylpropyl 3-(4,5-diethoxy-2-nitrophenyl)propanoate;3-sulfanylpropyl 3-(4,5-dimethoxy-2-nitrophenyl)propanoate?
2-(4,5-diethoxy-2-nitrophenyl)ethyl 4-sulfanylbutanoate;2-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-sulfanylbutanoate;3-sulfanylpropyl 3-(4,5-diethoxy-2-nitrophenyl)propanoate;3-sulfanylpropyl 3-(4,5-dimethoxy-2-nitrophenyl)propanoate has a molecular weight of 1373.60 g/mol, XLogP of 11.19, 40 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-diethoxy-2-nitrophenyl)ethyl 4-sulfanylbutanoate;2-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-sulfanylbutanoate;3-sulfanylpropyl 3-(4,5-diethoxy-2-nitrophenyl)propanoate;3-sulfanylpropyl 3-(4,5-dimethoxy-2-nitrophenyl)propanoate is sourced from PubChem (CID 163504394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).