methyl 2-[5-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate

C19H16N2O5 — CID 126144409

IUPACmethyl 2-[5-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate
SMILESC=CCN1C(=O)N/C(=C/c2ccc(-c3ccccc3C(=O)OC)o2)C1=O
InChIInChI=1S/C19H16N2O5/c1-3-10-21-17(22)15(20-19(21)24)11-12-8-9-16(26-12)13-6-4-5-7-14(13)18(23)25-2/h3-9,11H,1,10H2,2H3,(H,20,24)/b15-11+
InChIKeyYXHBEKVYBGGCOH-RVDMUPIBSA-N
MW352.35 g/mol
LogP2.81
Rot. Bonds5

About methyl 2-[5-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate

methyl 2-[5-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate (PubChem CID 126144409) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is methyl 2-[5-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[5-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate
PubChem CID126144409
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC Namemethyl 2-[5-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate
SMILESC=CCN1C(=O)N/C(=C/c2ccc(-c3ccccc3C(=O)OC)o2)C1=O
InChIInChI=1S/C19H16N2O5/c1-3-10-21-17(22)15(20-19(21)24)11-12-8-9-16(26-12)13-6-4-5-7-14(13)18(23)25-2/h3-9,11H,1,10H2,2H3,(H,20,24)/b15-11+
InChIKeyYXHBEKVYBGGCOH-RVDMUPIBSA-N
XLogP2.81
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[5-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate with MolForge

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Related Compounds

methyl 2-[5-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate
CID 126249651
4-[5-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]furan-2-yl]-3-methylbenzoate
CID 6959053
(5Z)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one
CID 5425009
5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one
CID 950101
methyl 2-[5-[(Z)-[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 2178482
(5Z)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 5431381
(5E)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126130811
methyl 3-[5-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]-2-methylbenzoate
CID 126065123
methyl 2-[5-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 126133341
methyl 2-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzoate
CID 50883648
methyl 2-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzoate
CID 59190215
methyl 2-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzoate
CID 72539022

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate?
The IUPAC name of methyl 2-[5-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate (CID 126144409) is methyl 2-[5-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate.
What is the SMILES notation for methyl 2-[5-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate?
The canonical SMILES for methyl 2-[5-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate is C=CCN1C(=O)N/C(=C/c2ccc(-c3ccccc3C(=O)OC)o2)C1=O.
What is the InChIKey of methyl 2-[5-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate?
The InChIKey is YXHBEKVYBGGCOH-RVDMUPIBSA-N. The full InChI is InChI=1S/C19H16N2O5/c1-3-10-21-17(22)15(20-19(21)24)11-12-8-9-16(26-12)13-6-4-5-7-14(13)18(23)25-2/h3-9,11H,1,10H2,2H3,(H,20,24)/b15-11+.
What are the key properties of methyl 2-[5-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate?
methyl 2-[5-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate has a molecular weight of 352.35 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 126144409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).