ethyl (Z)-2-[(2,5-dioxo-7,8-dihydro-6H-chromen-3-yl)iminomethyl]-3-hydroxy-3-phenylprop-2-enoate

C21H19NO6 — CID 135462329

IUPACethyl (Z)-2-[(2,5-dioxo-7,8-dihydro-6H-chromen-3-yl)iminomethyl]-3-hydroxy-3-phenylprop-2-enoate
SMILESCCOC(=O)C(/C=N/c1cc2c(oc1=O)CCCC2=O)=C(\O)c1ccccc1
InChIInChI=1S/C21H19NO6/c1-2-27-20(25)15(19(24)13-7-4-3-5-8-13)12-22-16-11-14-17(23)9-6-10-18(14)28-21(16)26/h3-5,7-8,11-12,24H,2,6,9-10H2,1H3/b19-15-,22-12+
InChIKeyLOZBBVYGVGDBDI-YQNFHLPDSA-N
MW381.38 g/mol
LogP3.39
Rot. Bonds5

About ethyl (Z)-2-[(2,5-dioxo-7,8-dihydro-6H-chromen-3-yl)iminomethyl]-3-hydroxy-3-phenylprop-2-enoate

ethyl (Z)-2-[(2,5-dioxo-7,8-dihydro-6H-chromen-3-yl)iminomethyl]-3-hydroxy-3-phenylprop-2-enoate (PubChem CID 135462329) has the molecular formula C21H19NO6 and a molecular weight of 381.38 g/mol. Its IUPAC name is ethyl (Z)-2-[(2,5-dioxo-7,8-dihydro-6H-chromen-3-yl)iminomethyl]-3-hydroxy-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-[(2,5-dioxo-7,8-dihydro-6H-chromen-3-yl)iminomethyl]-3-hydroxy-3-phenylprop-2-enoate
PubChem CID135462329
Molecular FormulaC21H19NO6
Molecular Weight381.38 g/mol
Exact Mass381.12
IUPAC Nameethyl (Z)-2-[(2,5-dioxo-7,8-dihydro-6H-chromen-3-yl)iminomethyl]-3-hydroxy-3-phenylprop-2-enoate
SMILESCCOC(=O)C(/C=N/c1cc2c(oc1=O)CCCC2=O)=C(\O)c1ccccc1
InChIInChI=1S/C21H19NO6/c1-2-27-20(25)15(19(24)13-7-4-3-5-8-13)12-22-16-11-14-17(23)9-6-10-18(14)28-21(16)26/h3-5,7-8,11-12,24H,2,6,9-10H2,1H3/b19-15-,22-12+
InChIKeyLOZBBVYGVGDBDI-YQNFHLPDSA-N
XLogP3.39
TPSA106.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (Z)-3-hydroxy-2-[(7-methyl-2,5-dioxo-7,8-dihydro-6H-chromen-3-yl)iminomethyl]-3-phenylprop-2-enoate
CID 135518653
ethyl 2-(carbamoyliminomethyl)-3-hydroxy-3-phenylprop-2-enoate
CID 173301487
ethyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]-3-phenylprop-2-enoate
CID 149163330
ethyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-2-(phenyliminomethyl)prop-2-enoate
CID 175585410
ethyl 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-3-hydroxy-3-phenylprop-2-enoate
CID 135401816
ethyl (E)-2-[(2-benzoyl-4-chlorophenyl)iminomethyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate
CID 135672118
2-[[(Z)-2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-3-methylbutanoic acid
CID 135417313
ethyl (Z)-3-hydroxy-2-[(3-hydroxy-9,10-dioxoanthracen-2-yl)iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate
CID 135414504
ethyl (Z)-2-[[(Z)-1-(dimethylamino)-3-ethoxy-3-oxoprop-1-en-2-yl]iminomethyl]-3-hydroxy-3-phenylprop-2-enoate
CID 135529798
ethyl 3-hydroxy-2-methanimidoyl-3-phenylprop-2-enoate
CID 136776858
2-[[(Z)-2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene]amino]hexanoic acid
CID 135837105
ethyl 3-hydroxy-2-(phenyliminomethyl)but-2-enoate
CID 135534056

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-[(2,5-dioxo-7,8-dihydro-6H-chromen-3-yl)iminomethyl]-3-hydroxy-3-phenylprop-2-enoate?
The IUPAC name of ethyl (Z)-2-[(2,5-dioxo-7,8-dihydro-6H-chromen-3-yl)iminomethyl]-3-hydroxy-3-phenylprop-2-enoate (CID 135462329) is ethyl (Z)-2-[(2,5-dioxo-7,8-dihydro-6H-chromen-3-yl)iminomethyl]-3-hydroxy-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-[(2,5-dioxo-7,8-dihydro-6H-chromen-3-yl)iminomethyl]-3-hydroxy-3-phenylprop-2-enoate?
The canonical SMILES for ethyl (Z)-2-[(2,5-dioxo-7,8-dihydro-6H-chromen-3-yl)iminomethyl]-3-hydroxy-3-phenylprop-2-enoate is CCOC(=O)C(/C=N/c1cc2c(oc1=O)CCCC2=O)=C(\O)c1ccccc1.
What is the InChIKey of ethyl (Z)-2-[(2,5-dioxo-7,8-dihydro-6H-chromen-3-yl)iminomethyl]-3-hydroxy-3-phenylprop-2-enoate?
The InChIKey is LOZBBVYGVGDBDI-YQNFHLPDSA-N. The full InChI is InChI=1S/C21H19NO6/c1-2-27-20(25)15(19(24)13-7-4-3-5-8-13)12-22-16-11-14-17(23)9-6-10-18(14)28-21(16)26/h3-5,7-8,11-12,24H,2,6,9-10H2,1H3/b19-15-,22-12+.
What are the key properties of ethyl (Z)-2-[(2,5-dioxo-7,8-dihydro-6H-chromen-3-yl)iminomethyl]-3-hydroxy-3-phenylprop-2-enoate?
ethyl (Z)-2-[(2,5-dioxo-7,8-dihydro-6H-chromen-3-yl)iminomethyl]-3-hydroxy-3-phenylprop-2-enoate has a molecular weight of 381.38 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-[(2,5-dioxo-7,8-dihydro-6H-chromen-3-yl)iminomethyl]-3-hydroxy-3-phenylprop-2-enoate is sourced from PubChem (CID 135462329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).