ethyl 2-(C,N-diphenylcarbonimidoyl)-3-oxoprop-2-enoate

C18H15NO3 — CID 15151317

IUPACethyl 2-(C,N-diphenylcarbonimidoyl)-3-oxoprop-2-enoate
SMILESCCOC(=O)C(=C=O)/C(=N\c1ccccc1)c1ccccc1
InChIInChI=1S/C18H15NO3/c1-2-22-18(21)16(13-20)17(14-9-5-3-6-10-14)19-15-11-7-4-8-12-15/h3-12H,2H2,1H3/b19-17-
InChIKeySOXXRCUDSBKYAQ-ZPHPHTNESA-N
MW293.32 g/mol
LogP3.13
Rot. Bonds5

About ethyl 2-(C,N-diphenylcarbonimidoyl)-3-oxoprop-2-enoate

ethyl 2-(C,N-diphenylcarbonimidoyl)-3-oxoprop-2-enoate (PubChem CID 15151317) has the molecular formula C18H15NO3 and a molecular weight of 293.32 g/mol. Its IUPAC name is ethyl 2-(C,N-diphenylcarbonimidoyl)-3-oxoprop-2-enoate.

Molecular Properties

Compound Nameethyl 2-(C,N-diphenylcarbonimidoyl)-3-oxoprop-2-enoate
PubChem CID15151317
Molecular FormulaC18H15NO3
Molecular Weight293.32 g/mol
Exact Mass293.11
IUPAC Nameethyl 2-(C,N-diphenylcarbonimidoyl)-3-oxoprop-2-enoate
SMILESCCOC(=O)C(=C=O)/C(=N\c1ccccc1)c1ccccc1
InChIInChI=1S/C18H15NO3/c1-2-22-18(21)16(13-20)17(14-9-5-3-6-10-14)19-15-11-7-4-8-12-15/h3-12H,2H2,1H3/b19-17-
InChIKeySOXXRCUDSBKYAQ-ZPHPHTNESA-N
XLogP3.13
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methyl-3-methylidene-2-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-6-phenylhexanoate
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Ethyl 2-(2-fluorophenyl)imino-2-phenylacetate
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Ethyl 3-phenyl-3-[4-(trifluoromethyl)phenyl]iminopropanoate
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Ethyl 2-(4-fluorophenyl)imino-2-phenylacetate
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Methyl 3-[3-(benzhydrylideneamino)phenyl]-2-fluoro-2-methylpropanoate
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CID 166063338

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(C,N-diphenylcarbonimidoyl)-3-oxoprop-2-enoate?
The IUPAC name of ethyl 2-(C,N-diphenylcarbonimidoyl)-3-oxoprop-2-enoate (CID 15151317) is ethyl 2-(C,N-diphenylcarbonimidoyl)-3-oxoprop-2-enoate.
What is the SMILES notation for ethyl 2-(C,N-diphenylcarbonimidoyl)-3-oxoprop-2-enoate?
The canonical SMILES for ethyl 2-(C,N-diphenylcarbonimidoyl)-3-oxoprop-2-enoate is CCOC(=O)C(=C=O)/C(=N\c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 2-(C,N-diphenylcarbonimidoyl)-3-oxoprop-2-enoate?
The InChIKey is SOXXRCUDSBKYAQ-ZPHPHTNESA-N. The full InChI is InChI=1S/C18H15NO3/c1-2-22-18(21)16(13-20)17(14-9-5-3-6-10-14)19-15-11-7-4-8-12-15/h3-12H,2H2,1H3/b19-17-.
What are the key properties of ethyl 2-(C,N-diphenylcarbonimidoyl)-3-oxoprop-2-enoate?
ethyl 2-(C,N-diphenylcarbonimidoyl)-3-oxoprop-2-enoate has a molecular weight of 293.32 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(C,N-diphenylcarbonimidoyl)-3-oxoprop-2-enoate is sourced from PubChem (CID 15151317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).