methyl 3-[5-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]-2-methylbenzoate

C17H14N2O5 — CID 126065123

IUPACmethyl 3-[5-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]-2-methylbenzoate
SMILESCOC(=O)c1cccc(-c2ccc(/C=C3/NC(=O)NC3=O)o2)c1C
InChIInChI=1S/C17H14N2O5/c1-9-11(4-3-5-12(9)16(21)23-2)14-7-6-10(24-14)8-13-15(20)19-17(22)18-13/h3-8H,1-2H3,(H2,18,19,20,22)/b13-8+
InChIKeySSHLXGGSMKCJKI-MDWZMJQESA-N
MW326.31 g/mol
LogP2.22
Rot. Bonds3

About methyl 3-[5-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]-2-methylbenzoate

methyl 3-[5-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]-2-methylbenzoate (PubChem CID 126065123) has the molecular formula C17H14N2O5 and a molecular weight of 326.31 g/mol. Its IUPAC name is methyl 3-[5-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[5-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]-2-methylbenzoate
PubChem CID126065123
Molecular FormulaC17H14N2O5
Molecular Weight326.31 g/mol
Exact Mass326.09
IUPAC Namemethyl 3-[5-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]-2-methylbenzoate
SMILESCOC(=O)c1cccc(-c2ccc(/C=C3/NC(=O)NC3=O)o2)c1C
InChIInChI=1S/C17H14N2O5/c1-9-11(4-3-5-12(9)16(21)23-2)14-7-6-10(24-14)8-13-15(20)19-17(22)18-13/h3-8H,1-2H3,(H2,18,19,20,22)/b13-8+
InChIKeySSHLXGGSMKCJKI-MDWZMJQESA-N
XLogP2.22
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[5-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]-2-methylbenzoate with MolForge

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Related Compounds

methyl 3-[5-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoate
CID 137079494
methyl 2-methyl-3-[5-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoate
CID 124542662
methyl 2-[5-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate
CID 126249651
methyl 2-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzoate
CID 59190215
methyl 2-[5-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate
CID 126144409
methyl 2-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzoate
CID 72539022
3-[5-[(E)-(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]furan-2-yl]-2-methylbenzoic acid
CID 1308083
methyl 3-[5-[(E)-[2,4-dioxo-3-(2-oxo-2-propan-2-yloxyethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoate
CID 126115437
5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]imidazolidine-2,4-dione
CID 3096631
methyl 2-methyl-3-[5-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 21376963
methyl 3-[5-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate
CID 87194649
3-[5-[[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid
CID 2937738

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]-2-methylbenzoate?
The IUPAC name of methyl 3-[5-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]-2-methylbenzoate (CID 126065123) is methyl 3-[5-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[5-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]-2-methylbenzoate?
The canonical SMILES for methyl 3-[5-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]-2-methylbenzoate is COC(=O)c1cccc(-c2ccc(/C=C3/NC(=O)NC3=O)o2)c1C.
What is the InChIKey of methyl 3-[5-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]-2-methylbenzoate?
The InChIKey is SSHLXGGSMKCJKI-MDWZMJQESA-N. The full InChI is InChI=1S/C17H14N2O5/c1-9-11(4-3-5-12(9)16(21)23-2)14-7-6-10(24-14)8-13-15(20)19-17(22)18-13/h3-8H,1-2H3,(H2,18,19,20,22)/b13-8+.
What are the key properties of methyl 3-[5-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]-2-methylbenzoate?
methyl 3-[5-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]-2-methylbenzoate has a molecular weight of 326.31 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]-2-methylbenzoate is sourced from PubChem (CID 126065123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).