ethyl (Z)-2-(benzimidazol-1-yl)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate

C17H16N2O5 — CID 162745377

IUPACethyl (Z)-2-(benzimidazol-1-yl)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate
SMILESCCOC(=O)/C(=C/OC1C=C(C)C(=O)O1)n1cnc2ccccc21
InChIInChI=1S/C17H16N2O5/c1-3-22-17(21)14(9-23-15-8-11(2)16(20)24-15)19-10-18-12-6-4-5-7-13(12)19/h4-10,15H,3H2,1-2H3/b14-9-
InChIKeyIGULQIZIVGUOFM-ZROIWOOFSA-N
MW328.32 g/mol
LogP2.24
Rot. Bonds5

About ethyl (Z)-2-(benzimidazol-1-yl)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate

ethyl (Z)-2-(benzimidazol-1-yl)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate (PubChem CID 162745377) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is ethyl (Z)-2-(benzimidazol-1-yl)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-(benzimidazol-1-yl)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate
PubChem CID162745377
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Nameethyl (Z)-2-(benzimidazol-1-yl)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate
SMILESCCOC(=O)/C(=C/OC1C=C(C)C(=O)O1)n1cnc2ccccc21
InChIInChI=1S/C17H16N2O5/c1-3-22-17(21)14(9-23-15-8-11(2)16(20)24-15)19-10-18-12-6-4-5-7-13(12)19/h4-10,15H,3H2,1-2H3/b14-9-
InChIKeyIGULQIZIVGUOFM-ZROIWOOFSA-N
XLogP2.24
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]-2-pyrrolo[2,3-b]pyrazin-5-ylprop-2-enoate
CID 162745406
ethyl (Z)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]-2-[5-(trifluoromethyl)indol-1-yl]prop-2-enoate
CID 162745396
ethyl 3,3-bis(benzimidazol-1-yl)prop-2-enoate
CID 15564125
methyl (Z)-2-(1,3-dioxoisoindol-2-yl)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate
CID 10759784
(Z)-2-(3-cyanoindol-1-yl)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoic acid
CID 170309385
(Z)-2-[6-(dimethylamino)-2-fluoropurin-9-yl]-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoic acid
CID 170309382
ethyl (E)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]-2-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enoate
CID 142304687
(Z)-2-indazol-1-yl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enenitrile
CID 162745402
ethyl 3-(benzimidazol-1-yl)-3-(4-ethylphenyl)prop-2-enoate
CID 67351942
bromomethyl benzimidazole-1-carboxylate
CID 135347541
1-(benzimidazol-1-yl)-2-(methylamino)ethanone
CID 110460341
ethyl 5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazole-2-carboxylate
CID 170838347

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-(benzimidazol-1-yl)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate?
The IUPAC name of ethyl (Z)-2-(benzimidazol-1-yl)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate (CID 162745377) is ethyl (Z)-2-(benzimidazol-1-yl)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-(benzimidazol-1-yl)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-(benzimidazol-1-yl)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate is CCOC(=O)/C(=C/OC1C=C(C)C(=O)O1)n1cnc2ccccc21.
What is the InChIKey of ethyl (Z)-2-(benzimidazol-1-yl)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate?
The InChIKey is IGULQIZIVGUOFM-ZROIWOOFSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-3-22-17(21)14(9-23-15-8-11(2)16(20)24-15)19-10-18-12-6-4-5-7-13(12)19/h4-10,15H,3H2,1-2H3/b14-9-.
What are the key properties of ethyl (Z)-2-(benzimidazol-1-yl)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate?
ethyl (Z)-2-(benzimidazol-1-yl)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate has a molecular weight of 328.32 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-(benzimidazol-1-yl)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate is sourced from PubChem (CID 162745377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).