phenyl 2-(3-oxo-3-phenoxyprop-1-en-2-yl)iminopropanoate

C18H15NO4 — CID 129228349

IUPACphenyl 2-(3-oxo-3-phenoxyprop-1-en-2-yl)iminopropanoate
SMILESC=C(/N=C(\C)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1
InChIInChI=1S/C18H15NO4/c1-13(17(20)22-15-9-5-3-6-10-15)19-14(2)18(21)23-16-11-7-4-8-12-16/h3-12H,1H2,2H3/b19-14+
InChIKeyKZXBEHNQAFPZHK-XMHGGMMESA-N
MW309.32 g/mol
LogP3.17
Rot. Bonds5

About phenyl 2-(3-oxo-3-phenoxyprop-1-en-2-yl)iminopropanoate

phenyl 2-(3-oxo-3-phenoxyprop-1-en-2-yl)iminopropanoate (PubChem CID 129228349) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is phenyl 2-(3-oxo-3-phenoxyprop-1-en-2-yl)iminopropanoate.

Molecular Properties

Compound Namephenyl 2-(3-oxo-3-phenoxyprop-1-en-2-yl)iminopropanoate
PubChem CID129228349
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Namephenyl 2-(3-oxo-3-phenoxyprop-1-en-2-yl)iminopropanoate
SMILESC=C(/N=C(\C)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1
InChIInChI=1S/C18H15NO4/c1-13(17(20)22-15-9-5-3-6-10-15)19-14(2)18(21)23-16-11-7-4-8-12-16/h3-12H,1H2,2H3/b19-14+
InChIKeyKZXBEHNQAFPZHK-XMHGGMMESA-N
XLogP3.17
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-methylprop-2-enoic acid;phenyl 2-methylprop-2-enoate
CID 69302463
phenyl 2,3-dioxobutanoate
CID 125499632
diphenyl oxalate;ethane
CID 162013592
phenyl 2-phenoxyprop-2-enoate
CID 141223374
phenyl 2-ethoxyiminopropanoate
CID 175344932
phenyl 2-iodoprop-2-enoate
CID 71551534
phenyl 2-methylprop-2-enoate;phenyl prop-2-enoate
CID 20561455
phenyl 3,3-dichloro-2-methylidenebutanoate
CID 19901659
phenyl 2-methylprop-2-enoate;styrene
CID 22227486
2-O-chloro 1-O-phenyl oxalate
CID 54251565
phenyl acetate;hydroiodide
CID 172788123
phenyl N-ethenyl-2-methylidene-3-oxobutanimidate
CID 143860772

Frequently Asked Questions

What is the IUPAC name of phenyl 2-(3-oxo-3-phenoxyprop-1-en-2-yl)iminopropanoate?
The IUPAC name of phenyl 2-(3-oxo-3-phenoxyprop-1-en-2-yl)iminopropanoate (CID 129228349) is phenyl 2-(3-oxo-3-phenoxyprop-1-en-2-yl)iminopropanoate.
What is the SMILES notation for phenyl 2-(3-oxo-3-phenoxyprop-1-en-2-yl)iminopropanoate?
The canonical SMILES for phenyl 2-(3-oxo-3-phenoxyprop-1-en-2-yl)iminopropanoate is C=C(/N=C(\C)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-(3-oxo-3-phenoxyprop-1-en-2-yl)iminopropanoate?
The InChIKey is KZXBEHNQAFPZHK-XMHGGMMESA-N. The full InChI is InChI=1S/C18H15NO4/c1-13(17(20)22-15-9-5-3-6-10-15)19-14(2)18(21)23-16-11-7-4-8-12-16/h3-12H,1H2,2H3/b19-14+.
What are the key properties of phenyl 2-(3-oxo-3-phenoxyprop-1-en-2-yl)iminopropanoate?
phenyl 2-(3-oxo-3-phenoxyprop-1-en-2-yl)iminopropanoate has a molecular weight of 309.32 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-(3-oxo-3-phenoxyprop-1-en-2-yl)iminopropanoate is sourced from PubChem (CID 129228349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).