ethyl 2-ethoxy-3-[3-(2-phenylmethoxyiminopropoxy)phenyl]propanoate

C23H29NO5 — CID 87892824

IUPACethyl 2-ethoxy-3-[3-(2-phenylmethoxyiminopropoxy)phenyl]propanoate
SMILESCCOC(=O)C(Cc1cccc(OCC(C)=NOCc2ccccc2)c1)OCC
InChIInChI=1S/C23H29NO5/c1-4-26-22(23(25)27-5-2)15-20-12-9-13-21(14-20)28-16-18(3)24-29-17-19-10-7-6-8-11-19/h6-14,22H,4-5,15-17H2,1-3H3
InChIKeyYVGYEYVOUMGUFE-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.17
Rot. Bonds12

About ethyl 2-ethoxy-3-[3-(2-phenylmethoxyiminopropoxy)phenyl]propanoate

ethyl 2-ethoxy-3-[3-(2-phenylmethoxyiminopropoxy)phenyl]propanoate (PubChem CID 87892824) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is ethyl 2-ethoxy-3-[3-(2-phenylmethoxyiminopropoxy)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-ethoxy-3-[3-(2-phenylmethoxyiminopropoxy)phenyl]propanoate
PubChem CID87892824
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Nameethyl 2-ethoxy-3-[3-(2-phenylmethoxyiminopropoxy)phenyl]propanoate
SMILESCCOC(=O)C(Cc1cccc(OCC(C)=NOCc2ccccc2)c1)OCC
InChIInChI=1S/C23H29NO5/c1-4-26-22(23(25)27-5-2)15-20-12-9-13-21(14-20)28-16-18(3)24-29-17-19-10-7-6-8-11-19/h6-14,22H,4-5,15-17H2,1-3H3
InChIKeyYVGYEYVOUMGUFE-UHFFFAOYSA-N
XLogP4.17
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 2-ethoxy-3-[3-(2-phenylmethoxyiminopropoxy)phenyl]propanoate?
The IUPAC name of ethyl 2-ethoxy-3-[3-(2-phenylmethoxyiminopropoxy)phenyl]propanoate (CID 87892824) is ethyl 2-ethoxy-3-[3-(2-phenylmethoxyiminopropoxy)phenyl]propanoate.
What is the SMILES notation for ethyl 2-ethoxy-3-[3-(2-phenylmethoxyiminopropoxy)phenyl]propanoate?
The canonical SMILES for ethyl 2-ethoxy-3-[3-(2-phenylmethoxyiminopropoxy)phenyl]propanoate is CCOC(=O)C(Cc1cccc(OCC(C)=NOCc2ccccc2)c1)OCC.
What is the InChIKey of ethyl 2-ethoxy-3-[3-(2-phenylmethoxyiminopropoxy)phenyl]propanoate?
The InChIKey is YVGYEYVOUMGUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO5/c1-4-26-22(23(25)27-5-2)15-20-12-9-13-21(14-20)28-16-18(3)24-29-17-19-10-7-6-8-11-19/h6-14,22H,4-5,15-17H2,1-3H3.
What are the key properties of ethyl 2-ethoxy-3-[3-(2-phenylmethoxyiminopropoxy)phenyl]propanoate?
ethyl 2-ethoxy-3-[3-(2-phenylmethoxyiminopropoxy)phenyl]propanoate has a molecular weight of 399.49 g/mol, XLogP of 4.17, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethoxy-3-[3-(2-phenylmethoxyiminopropoxy)phenyl]propanoate is sourced from PubChem (CID 87892824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).