ethyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]but-2-enoate

C14H17NO4 — CID 136799679

IUPACethyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]but-2-enoate
SMILESCCOC(=O)C(/C=N/c1ccc(OC)cc1)=C(C)O
InChIInChI=1S/C14H17NO4/c1-4-19-14(17)13(10(2)16)9-15-11-5-7-12(18-3)8-6-11/h5-9,16H,4H2,1-3H3/b13-10?,15-9+
InChIKeyKXMKAGDHTWZDEP-MSWWUYRUSA-N
MW263.29 g/mol
LogP2.79
Rot. Bonds5

About ethyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]but-2-enoate

ethyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]but-2-enoate (PubChem CID 136799679) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is ethyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]but-2-enoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]but-2-enoate
PubChem CID136799679
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Nameethyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]but-2-enoate
SMILESCCOC(=O)C(/C=N/c1ccc(OC)cc1)=C(C)O
InChIInChI=1S/C14H17NO4/c1-4-19-14(17)13(10(2)16)9-15-11-5-7-12(18-3)8-6-11/h5-9,16H,4H2,1-3H3/b13-10?,15-9+
InChIKeyKXMKAGDHTWZDEP-MSWWUYRUSA-N
XLogP2.79
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]but-2-enoate?
The IUPAC name of ethyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]but-2-enoate (CID 136799679) is ethyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]but-2-enoate.
What is the SMILES notation for ethyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]but-2-enoate?
The canonical SMILES for ethyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]but-2-enoate is CCOC(=O)C(/C=N/c1ccc(OC)cc1)=C(C)O.
What is the InChIKey of ethyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]but-2-enoate?
The InChIKey is KXMKAGDHTWZDEP-MSWWUYRUSA-N. The full InChI is InChI=1S/C14H17NO4/c1-4-19-14(17)13(10(2)16)9-15-11-5-7-12(18-3)8-6-11/h5-9,16H,4H2,1-3H3/b13-10?,15-9+.
What are the key properties of ethyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]but-2-enoate?
ethyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]but-2-enoate has a molecular weight of 263.29 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]but-2-enoate is sourced from PubChem (CID 136799679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).