ethyl 4-[bis(4-ethoxyphenyl)methylideneamino]oxy-3-oxobutanoate

C23H27NO6 — CID 19800334

IUPACethyl 4-[bis(4-ethoxyphenyl)methylideneamino]oxy-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CON=C(c1ccc(OCC)cc1)c1ccc(OCC)cc1
InChIInChI=1S/C23H27NO6/c1-4-27-20-11-7-17(8-12-20)23(18-9-13-21(14-10-18)28-5-2)24-30-16-19(25)15-22(26)29-6-3/h7-14H,4-6,15-16H2,1-3H3
InChIKeyYJXXLXXAKJSBRU-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.78
Rot. Bonds12

About ethyl 4-[bis(4-ethoxyphenyl)methylideneamino]oxy-3-oxobutanoate

ethyl 4-[bis(4-ethoxyphenyl)methylideneamino]oxy-3-oxobutanoate (PubChem CID 19800334) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is ethyl 4-[bis(4-ethoxyphenyl)methylideneamino]oxy-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[bis(4-ethoxyphenyl)methylideneamino]oxy-3-oxobutanoate
PubChem CID19800334
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Nameethyl 4-[bis(4-ethoxyphenyl)methylideneamino]oxy-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CON=C(c1ccc(OCC)cc1)c1ccc(OCC)cc1
InChIInChI=1S/C23H27NO6/c1-4-27-20-11-7-17(8-12-20)23(18-9-13-21(14-10-18)28-5-2)24-30-16-19(25)15-22(26)29-6-3/h7-14H,4-6,15-16H2,1-3H3
InChIKeyYJXXLXXAKJSBRU-UHFFFAOYSA-N
XLogP3.78
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[bis(4-ethoxyphenyl)methylideneamino]oxy-3-oxobutanoate?
The IUPAC name of ethyl 4-[bis(4-ethoxyphenyl)methylideneamino]oxy-3-oxobutanoate (CID 19800334) is ethyl 4-[bis(4-ethoxyphenyl)methylideneamino]oxy-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[bis(4-ethoxyphenyl)methylideneamino]oxy-3-oxobutanoate?
The canonical SMILES for ethyl 4-[bis(4-ethoxyphenyl)methylideneamino]oxy-3-oxobutanoate is CCOC(=O)CC(=O)CON=C(c1ccc(OCC)cc1)c1ccc(OCC)cc1.
What is the InChIKey of ethyl 4-[bis(4-ethoxyphenyl)methylideneamino]oxy-3-oxobutanoate?
The InChIKey is YJXXLXXAKJSBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO6/c1-4-27-20-11-7-17(8-12-20)23(18-9-13-21(14-10-18)28-5-2)24-30-16-19(25)15-22(26)29-6-3/h7-14H,4-6,15-16H2,1-3H3.
What are the key properties of ethyl 4-[bis(4-ethoxyphenyl)methylideneamino]oxy-3-oxobutanoate?
ethyl 4-[bis(4-ethoxyphenyl)methylideneamino]oxy-3-oxobutanoate has a molecular weight of 413.47 g/mol, XLogP of 3.78, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[bis(4-ethoxyphenyl)methylideneamino]oxy-3-oxobutanoate is sourced from PubChem (CID 19800334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).