ethyl 2-[[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]amino]acetate

C20H19NO4 — CID 135441648

IUPACethyl 2-[[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]amino]acetate
SMILESCCOC(=O)C/N=C/C(C(=O)c1ccccc1)=C(\O)c1ccccc1
InChIInChI=1S/C20H19NO4/c1-2-25-18(22)14-21-13-17(19(23)15-9-5-3-6-10-15)20(24)16-11-7-4-8-12-16/h3-13,23H,2,14H2,1H3/b19-17+,21-13+
InChIKeyRSOFBRJFSMHXLU-WRCNUQBOSA-N
MW337.38 g/mol
LogP3.47
Rot. Bonds7

About ethyl 2-[[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]amino]acetate

ethyl 2-[[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]amino]acetate (PubChem CID 135441648) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is ethyl 2-[[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]amino]acetate
PubChem CID135441648
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Nameethyl 2-[[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]amino]acetate
SMILESCCOC(=O)C/N=C/C(C(=O)c1ccccc1)=C(\O)c1ccccc1
InChIInChI=1S/C20H19NO4/c1-2-25-18(22)14-21-13-17(19(23)15-9-5-3-6-10-15)20(24)16-11-7-4-8-12-16/h3-13,23H,2,14H2,1H3/b19-17+,21-13+
InChIKeyRSOFBRJFSMHXLU-WRCNUQBOSA-N
XLogP3.47
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.47
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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Related Compounds

ethyl 2-[(2-methylphenyl)methylideneamino]acetate
CID 15468535
ethyl 2-(carbamoyliminomethyl)-3-hydroxy-3-phenylprop-2-enoate
CID 173301487
CID 59967644
CID 59967644
3-hydroxy-2-[2-(4-hydroxyphenyl)ethyliminomethyl]-1,3-diphenylprop-2-en-1-one
CID 135414773
(Z)-3-hydroxy-2-[2-(4-hydroxyphenyl)ethyliminomethyl]-1,3-diphenylprop-2-en-1-one
CID 135733094
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl 2-[[methylsulfanyl(phenyl)methylidene]amino]acetate
CID 11806671
ethyl 2-[[(Z)-3-hydroxy-2-[(6-methyl-2-pyridinyl)carbamoyl]but-2-enylidene]amino]acetate
CID 135778201
ethyl N-hydroxy-2-oxo-2-phenylethanimidate
CID 163663046
ethyl (Z)-3-phenylpent-3-enoate
CID 134988020
2-[[(Z)-2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-3-methylbutanoic acid
CID 135417313
ethyl 3-hydroxy-2-methanimidoyl-3-phenylprop-2-enoate
CID 136776858

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]amino]acetate?
The IUPAC name of ethyl 2-[[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]amino]acetate (CID 135441648) is ethyl 2-[[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]amino]acetate.
What is the SMILES notation for ethyl 2-[[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]amino]acetate?
The canonical SMILES for ethyl 2-[[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]amino]acetate is CCOC(=O)C/N=C/C(C(=O)c1ccccc1)=C(\O)c1ccccc1.
What is the InChIKey of ethyl 2-[[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]amino]acetate?
The InChIKey is RSOFBRJFSMHXLU-WRCNUQBOSA-N. The full InChI is InChI=1S/C20H19NO4/c1-2-25-18(22)14-21-13-17(19(23)15-9-5-3-6-10-15)20(24)16-11-7-4-8-12-16/h3-13,23H,2,14H2,1H3/b19-17+,21-13+.
What are the key properties of ethyl 2-[[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]amino]acetate?
ethyl 2-[[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]amino]acetate has a molecular weight of 337.38 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]amino]acetate is sourced from PubChem (CID 135441648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).