ethyl (E)-2-[[(Z)-3-ethoxy-1-(1,2-oxazol-3-ylamino)-3-oxoprop-1-en-2-yl]iminomethyl]-3-hydroxy-3-phenylprop-2-enoate

C20H21N3O6 — CID 135480119

IUPACethyl (E)-2-[[(Z)-3-ethoxy-1-(1,2-oxazol-3-ylamino)-3-oxoprop-1-en-2-yl]iminomethyl]-3-hydroxy-3-phenylprop-2-enoate
SMILESCCOC(=O)C(=C/Nc1ccon1)/N=C/C(C(=O)OCC)=C(\O)c1ccccc1
InChIInChI=1S/C20H21N3O6/c1-3-27-19(25)15(18(24)14-8-6-5-7-9-14)12-21-16(20(26)28-4-2)13-22-17-10-11-29-23-17/h5-13,24H,3-4H2,1-2H3,(H,22,23)/b16-13-,18-15+,21-12+
InChIKeyXNAQAIAQHNFMGP-QLOGSPLRSA-N
MW399.40 g/mol
LogP3.09
Rot. Bonds9

About ethyl (E)-2-[[(Z)-3-ethoxy-1-(1,2-oxazol-3-ylamino)-3-oxoprop-1-en-2-yl]iminomethyl]-3-hydroxy-3-phenylprop-2-enoate

ethyl (E)-2-[[(Z)-3-ethoxy-1-(1,2-oxazol-3-ylamino)-3-oxoprop-1-en-2-yl]iminomethyl]-3-hydroxy-3-phenylprop-2-enoate (PubChem CID 135480119) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is ethyl (E)-2-[[(Z)-3-ethoxy-1-(1,2-oxazol-3-ylamino)-3-oxoprop-1-en-2-yl]iminomethyl]-3-hydroxy-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-[[(Z)-3-ethoxy-1-(1,2-oxazol-3-ylamino)-3-oxoprop-1-en-2-yl]iminomethyl]-3-hydroxy-3-phenylprop-2-enoate
PubChem CID135480119
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Nameethyl (E)-2-[[(Z)-3-ethoxy-1-(1,2-oxazol-3-ylamino)-3-oxoprop-1-en-2-yl]iminomethyl]-3-hydroxy-3-phenylprop-2-enoate
SMILESCCOC(=O)C(=C/Nc1ccon1)/N=C/C(C(=O)OCC)=C(\O)c1ccccc1
InChIInChI=1S/C20H21N3O6/c1-3-27-19(25)15(18(24)14-8-6-5-7-9-14)12-21-16(20(26)28-4-2)13-22-17-10-11-29-23-17/h5-13,24H,3-4H2,1-2H3,(H,22,23)/b16-13-,18-15+,21-12+
InChIKeyXNAQAIAQHNFMGP-QLOGSPLRSA-N
XLogP3.09
TPSA123.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 (E)-2-[[(Z)-3-ethoxy-1-(1,2-oxazol-3-ylamino)-3-oxoprop-1-en-2-yl]iminomethyl]-3-hydroxy-3-phenylprop-2-enoate?
The IUPAC name of ethyl (E)-2-[[(Z)-3-ethoxy-1-(1,2-oxazol-3-ylamino)-3-oxoprop-1-en-2-yl]iminomethyl]-3-hydroxy-3-phenylprop-2-enoate (CID 135480119) is ethyl (E)-2-[[(Z)-3-ethoxy-1-(1,2-oxazol-3-ylamino)-3-oxoprop-1-en-2-yl]iminomethyl]-3-hydroxy-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl (E)-2-[[(Z)-3-ethoxy-1-(1,2-oxazol-3-ylamino)-3-oxoprop-1-en-2-yl]iminomethyl]-3-hydroxy-3-phenylprop-2-enoate?
The canonical SMILES for ethyl (E)-2-[[(Z)-3-ethoxy-1-(1,2-oxazol-3-ylamino)-3-oxoprop-1-en-2-yl]iminomethyl]-3-hydroxy-3-phenylprop-2-enoate is CCOC(=O)C(=C/Nc1ccon1)/N=C/C(C(=O)OCC)=C(\O)c1ccccc1.
What is the InChIKey of ethyl (E)-2-[[(Z)-3-ethoxy-1-(1,2-oxazol-3-ylamino)-3-oxoprop-1-en-2-yl]iminomethyl]-3-hydroxy-3-phenylprop-2-enoate?
The InChIKey is XNAQAIAQHNFMGP-QLOGSPLRSA-N. The full InChI is InChI=1S/C20H21N3O6/c1-3-27-19(25)15(18(24)14-8-6-5-7-9-14)12-21-16(20(26)28-4-2)13-22-17-10-11-29-23-17/h5-13,24H,3-4H2,1-2H3,(H,22,23)/b16-13-,18-15+,21-12+.
What are the key properties of ethyl (E)-2-[[(Z)-3-ethoxy-1-(1,2-oxazol-3-ylamino)-3-oxoprop-1-en-2-yl]iminomethyl]-3-hydroxy-3-phenylprop-2-enoate?
ethyl (E)-2-[[(Z)-3-ethoxy-1-(1,2-oxazol-3-ylamino)-3-oxoprop-1-en-2-yl]iminomethyl]-3-hydroxy-3-phenylprop-2-enoate has a molecular weight of 399.40 g/mol, XLogP of 3.09, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-[[(Z)-3-ethoxy-1-(1,2-oxazol-3-ylamino)-3-oxoprop-1-en-2-yl]iminomethyl]-3-hydroxy-3-phenylprop-2-enoate is sourced from PubChem (CID 135480119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).