ethyl 3-[4-hydroxy-2-[(5-oxooxolan-3-ylidene)amino]phenyl]propanoate

C15H17NO5 — CID 57257101

IUPACethyl 3-[4-hydroxy-2-[(5-oxooxolan-3-ylidene)amino]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(O)cc1/N=C1/COC(=O)C1
InChIInChI=1S/C15H17NO5/c1-2-20-14(18)6-4-10-3-5-12(17)8-13(10)16-11-7-15(19)21-9-11/h3,5,8,17H,2,4,6-7,9H2,1H3/b16-11+
InChIKeyMZJIPQWSOOAJAE-LFIBNONCSA-N
MW291.30 g/mol
LogP1.91
Rot. Bonds5

About ethyl 3-[4-hydroxy-2-[(5-oxooxolan-3-ylidene)amino]phenyl]propanoate

ethyl 3-[4-hydroxy-2-[(5-oxooxolan-3-ylidene)amino]phenyl]propanoate (PubChem CID 57257101) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is ethyl 3-[4-hydroxy-2-[(5-oxooxolan-3-ylidene)amino]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-hydroxy-2-[(5-oxooxolan-3-ylidene)amino]phenyl]propanoate
PubChem CID57257101
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Nameethyl 3-[4-hydroxy-2-[(5-oxooxolan-3-ylidene)amino]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(O)cc1/N=C1/COC(=O)C1
InChIInChI=1S/C15H17NO5/c1-2-20-14(18)6-4-10-3-5-12(17)8-13(10)16-11-7-15(19)21-9-11/h3,5,8,17H,2,4,6-7,9H2,1H3/b16-11+
InChIKeyMZJIPQWSOOAJAE-LFIBNONCSA-N
XLogP1.91
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-hydroxy-2-[(5-oxooxolan-3-ylidene)amino]phenyl]propanoate?
The IUPAC name of ethyl 3-[4-hydroxy-2-[(5-oxooxolan-3-ylidene)amino]phenyl]propanoate (CID 57257101) is ethyl 3-[4-hydroxy-2-[(5-oxooxolan-3-ylidene)amino]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-hydroxy-2-[(5-oxooxolan-3-ylidene)amino]phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-hydroxy-2-[(5-oxooxolan-3-ylidene)amino]phenyl]propanoate is CCOC(=O)CCc1ccc(O)cc1/N=C1/COC(=O)C1.
What is the InChIKey of ethyl 3-[4-hydroxy-2-[(5-oxooxolan-3-ylidene)amino]phenyl]propanoate?
The InChIKey is MZJIPQWSOOAJAE-LFIBNONCSA-N. The full InChI is InChI=1S/C15H17NO5/c1-2-20-14(18)6-4-10-3-5-12(17)8-13(10)16-11-7-15(19)21-9-11/h3,5,8,17H,2,4,6-7,9H2,1H3/b16-11+.
What are the key properties of ethyl 3-[4-hydroxy-2-[(5-oxooxolan-3-ylidene)amino]phenyl]propanoate?
ethyl 3-[4-hydroxy-2-[(5-oxooxolan-3-ylidene)amino]phenyl]propanoate has a molecular weight of 291.30 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-hydroxy-2-[(5-oxooxolan-3-ylidene)amino]phenyl]propanoate is sourced from PubChem (CID 57257101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).