methyl (1Z,2Z)-N-phenoxycarbonylpenta-2,4-dienimidate

C13H13NO3 — CID 177469291

IUPACmethyl (1Z,2Z)-N-phenoxycarbonylpenta-2,4-dienimidate
SMILESC=C/C=C\C(=N\C(=O)Oc1ccccc1)OC
InChIInChI=1S/C13H13NO3/c1-3-4-10-12(16-2)14-13(15)17-11-8-6-5-7-9-11/h3-10H,1H2,2H3/b10-4-,14-12-
InChIKeyOLCMYAPVKGJJFY-XMTSMWLVSA-N
MW231.25 g/mol
LogP2.97
Rot. Bonds3

About methyl (1Z,2Z)-N-phenoxycarbonylpenta-2,4-dienimidate

methyl (1Z,2Z)-N-phenoxycarbonylpenta-2,4-dienimidate (PubChem CID 177469291) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is methyl (1Z,2Z)-N-phenoxycarbonylpenta-2,4-dienimidate.

Molecular Properties

Compound Namemethyl (1Z,2Z)-N-phenoxycarbonylpenta-2,4-dienimidate
PubChem CID177469291
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Namemethyl (1Z,2Z)-N-phenoxycarbonylpenta-2,4-dienimidate
SMILESC=C/C=C\C(=N\C(=O)Oc1ccccc1)OC
InChIInChI=1S/C13H13NO3/c1-3-4-10-12(16-2)14-13(15)17-11-8-6-5-7-9-11/h3-10H,1H2,2H3/b10-4-,14-12-
InChIKeyOLCMYAPVKGJJFY-XMTSMWLVSA-N
XLogP2.97
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1Z,2Z)-N-phenoxycarbonylpenta-2,4-dienimidate?
The IUPAC name of methyl (1Z,2Z)-N-phenoxycarbonylpenta-2,4-dienimidate (CID 177469291) is methyl (1Z,2Z)-N-phenoxycarbonylpenta-2,4-dienimidate.
What is the SMILES notation for methyl (1Z,2Z)-N-phenoxycarbonylpenta-2,4-dienimidate?
The canonical SMILES for methyl (1Z,2Z)-N-phenoxycarbonylpenta-2,4-dienimidate is C=C/C=C\C(=N\C(=O)Oc1ccccc1)OC.
What is the InChIKey of methyl (1Z,2Z)-N-phenoxycarbonylpenta-2,4-dienimidate?
The InChIKey is OLCMYAPVKGJJFY-XMTSMWLVSA-N. The full InChI is InChI=1S/C13H13NO3/c1-3-4-10-12(16-2)14-13(15)17-11-8-6-5-7-9-11/h3-10H,1H2,2H3/b10-4-,14-12-.
What are the key properties of methyl (1Z,2Z)-N-phenoxycarbonylpenta-2,4-dienimidate?
methyl (1Z,2Z)-N-phenoxycarbonylpenta-2,4-dienimidate has a molecular weight of 231.25 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1Z,2Z)-N-phenoxycarbonylpenta-2,4-dienimidate is sourced from PubChem (CID 177469291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).