4-O-ethyl 1-O-methyl 3-diazo-2-hydroxy-2-(3-methylidene-5-phenylmethoxypentyl)butanedioate

C20H26N2O6 — CID 146165809

IUPAC4-O-ethyl 1-O-methyl 3-diazo-2-hydroxy-2-(3-methylidene-5-phenylmethoxypentyl)butanedioate
SMILESC=C(CCOCc1ccccc1)CCC(O)(C(=O)OC)C(=[N+]=[N-])C(=O)OCC
InChIInChI=1S/C20H26N2O6/c1-4-28-18(23)17(22-21)20(25,19(24)26-3)12-10-15(2)11-13-27-14-16-8-6-5-7-9-16/h5-9,25H,2,4,10-14H2,1,3H3
InChIKeyRUNCNYRMQSFWFH-UHFFFAOYSA-N
MW390.44 g/mol
LogP2.07
Rot. Bonds12

About 4-O-ethyl 1-O-methyl 3-diazo-2-hydroxy-2-(3-methylidene-5-phenylmethoxypentyl)butanedioate

4-O-ethyl 1-O-methyl 3-diazo-2-hydroxy-2-(3-methylidene-5-phenylmethoxypentyl)butanedioate (PubChem CID 146165809) has the molecular formula C20H26N2O6 and a molecular weight of 390.44 g/mol. Its IUPAC name is 4-O-ethyl 1-O-methyl 3-diazo-2-hydroxy-2-(3-methylidene-5-phenylmethoxypentyl)butanedioate.

Molecular Properties

Compound Name4-O-ethyl 1-O-methyl 3-diazo-2-hydroxy-2-(3-methylidene-5-phenylmethoxypentyl)butanedioate
PubChem CID146165809
Molecular FormulaC20H26N2O6
Molecular Weight390.44 g/mol
Exact Mass390.18
IUPAC Name4-O-ethyl 1-O-methyl 3-diazo-2-hydroxy-2-(3-methylidene-5-phenylmethoxypentyl)butanedioate
SMILESC=C(CCOCc1ccccc1)CCC(O)(C(=O)OC)C(=[N+]=[N-])C(=O)OCC
InChIInChI=1S/C20H26N2O6/c1-4-28-18(23)17(22-21)20(25,19(24)26-3)12-10-15(2)11-13-27-14-16-8-6-5-7-9-16/h5-9,25H,2,4,10-14H2,1,3H3
InChIKeyRUNCNYRMQSFWFH-UHFFFAOYSA-N
XLogP2.07
TPSA118.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

dimethyl (2R)-3-diazo-2-(3-fluorophenyl)-2-hydroxybutanedioate
CID 164683900
dimethyl (2R)-3-diazo-2-(4-fluorophenyl)-2-hydroxybutanedioate
CID 164683901
Diethyl 3-diazo-2-hydroxy-2-phenylbutanedioate
CID 85808813
Ethyl 2-diazo-3-hydroxy-3-phenylbutanoate
CID 102059139
3-O,4-O-diethyl 2-O-methyl 5-tert-butylimino-2-phenylfuran-2,3,4-tricarboxylate
CID 102210721
tert-butyl (3S)-2-diazo-3-hydroxy-3-phenylpropanoate
CID 135508216
4-O-ethyl 1-O-methyl 3-diazo-2-(3-methylidene-5-phenylmethoxypentyl)-2-trimethylsilyloxybutanedioate
CID 146167237
4-O-ethyl 1-O-methyl 3-diazo-2-(3-oxo-5-phenylmethoxypentyl)-2-trimethylsilyloxybutanedioate
CID 146167239
dimethyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-diazo-2-(3-oxo-5-phenylmethoxypentyl)butanedioate
CID 155931202
dimethyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-diazo-2-(3-methylidene-5-phenylmethoxypentyl)butanedioate
CID 155931926
dimethyl (2R)-3-diazo-2-hydroxy-2-(4-methylphenyl)butanedioate
CID 164683886
dimethyl (2R)-3-diazo-2-hydroxy-2-(3-methylphenyl)butanedioate
CID 164683898

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 1-O-methyl 3-diazo-2-hydroxy-2-(3-methylidene-5-phenylmethoxypentyl)butanedioate?
The IUPAC name of 4-O-ethyl 1-O-methyl 3-diazo-2-hydroxy-2-(3-methylidene-5-phenylmethoxypentyl)butanedioate (CID 146165809) is 4-O-ethyl 1-O-methyl 3-diazo-2-hydroxy-2-(3-methylidene-5-phenylmethoxypentyl)butanedioate.
What is the SMILES notation for 4-O-ethyl 1-O-methyl 3-diazo-2-hydroxy-2-(3-methylidene-5-phenylmethoxypentyl)butanedioate?
The canonical SMILES for 4-O-ethyl 1-O-methyl 3-diazo-2-hydroxy-2-(3-methylidene-5-phenylmethoxypentyl)butanedioate is C=C(CCOCc1ccccc1)CCC(O)(C(=O)OC)C(=[N+]=[N-])C(=O)OCC.
What is the InChIKey of 4-O-ethyl 1-O-methyl 3-diazo-2-hydroxy-2-(3-methylidene-5-phenylmethoxypentyl)butanedioate?
The InChIKey is RUNCNYRMQSFWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O6/c1-4-28-18(23)17(22-21)20(25,19(24)26-3)12-10-15(2)11-13-27-14-16-8-6-5-7-9-16/h5-9,25H,2,4,10-14H2,1,3H3.
What are the key properties of 4-O-ethyl 1-O-methyl 3-diazo-2-hydroxy-2-(3-methylidene-5-phenylmethoxypentyl)butanedioate?
4-O-ethyl 1-O-methyl 3-diazo-2-hydroxy-2-(3-methylidene-5-phenylmethoxypentyl)butanedioate has a molecular weight of 390.44 g/mol, XLogP of 2.07, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 1-O-methyl 3-diazo-2-hydroxy-2-(3-methylidene-5-phenylmethoxypentyl)butanedioate is sourced from PubChem (CID 146165809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).