4-[5-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]furan-2-yl]-3-methylbenzoate

C19H15N2O5- — CID 6959053

IUPAC4-[5-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]furan-2-yl]-3-methylbenzoate
SMILESC=CCN1C(=O)N/C(=C/c2ccc(-c3ccc(C(=O)[O-])cc3C)o2)C1=O
InChIInChI=1S/C19H16N2O5/c1-3-8-21-17(22)15(20-19(21)25)10-13-5-7-16(26-13)14-6-4-12(18(23)24)9-11(14)2/h3-7,9-10H,1,8H2,2H3,(H,20,25)(H,23,24)/p-1/b15-10+
InChIKeyIUUFIWYGOFJTLQ-XNTDXEJSSA-M
MW351.34 g/mol
LogP1.70
Rot. Bonds5

About 4-[5-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]furan-2-yl]-3-methylbenzoate

4-[5-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]furan-2-yl]-3-methylbenzoate (PubChem CID 6959053) has the molecular formula C19H15N2O5- and a molecular weight of 351.34 g/mol. Its IUPAC name is 4-[5-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]furan-2-yl]-3-methylbenzoate.

Molecular Properties

Compound Name4-[5-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]furan-2-yl]-3-methylbenzoate
PubChem CID6959053
Molecular FormulaC19H15N2O5-
Molecular Weight351.34 g/mol
Exact Mass351.10
IUPAC Name4-[5-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]furan-2-yl]-3-methylbenzoate
SMILESC=CCN1C(=O)N/C(=C/c2ccc(-c3ccc(C(=O)[O-])cc3C)o2)C1=O
InChIInChI=1S/C19H16N2O5/c1-3-8-21-17(22)15(20-19(21)25)10-13-5-7-16(26-13)14-6-4-12(18(23)24)9-11(14)2/h3-7,9-10H,1,8H2,2H3,(H,20,25)(H,23,24)/p-1/b15-10+
InChIKeyIUUFIWYGOFJTLQ-XNTDXEJSSA-M
XLogP1.70
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 51.70
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'}

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Related Compounds

3-methyl-4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
CID 7289628
4-[5-[(Z)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]-3-methylbenzoic acid
CID 7325155
4-chloro-3-[5-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate
CID 7341547
methyl 2-[5-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate
CID 126144409
3-methyl-4-[5-[[1-[2-(2-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 3618111
4-[5-[(E)-[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoate
CID 2175132
(5Z)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 5431381
3-[5-[(Z)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate
CID 7321399
4-[5-[(4,6-dioxo-2-phenyl-1,3-dioxan-5-ylidene)methyl]furan-2-yl]-3-methylbenzoate
CID 6959123
4-[5-(hydroxymethyl)furan-2-yl]-3-methylbenzoate
CID 6953179
methyl 4-[5-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]-3-methylbenzoate
CID 2188210
4-chloro-3-[5-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 126229004

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]furan-2-yl]-3-methylbenzoate?
The IUPAC name of 4-[5-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]furan-2-yl]-3-methylbenzoate (CID 6959053) is 4-[5-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]furan-2-yl]-3-methylbenzoate.
What is the SMILES notation for 4-[5-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]furan-2-yl]-3-methylbenzoate?
The canonical SMILES for 4-[5-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]furan-2-yl]-3-methylbenzoate is C=CCN1C(=O)N/C(=C/c2ccc(-c3ccc(C(=O)[O-])cc3C)o2)C1=O.
What is the InChIKey of 4-[5-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]furan-2-yl]-3-methylbenzoate?
The InChIKey is IUUFIWYGOFJTLQ-XNTDXEJSSA-M. The full InChI is InChI=1S/C19H16N2O5/c1-3-8-21-17(22)15(20-19(21)25)10-13-5-7-16(26-13)14-6-4-12(18(23)24)9-11(14)2/h3-7,9-10H,1,8H2,2H3,(H,20,25)(H,23,24)/p-1/b15-10+.
What are the key properties of 4-[5-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]furan-2-yl]-3-methylbenzoate?
4-[5-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]furan-2-yl]-3-methylbenzoate has a molecular weight of 351.34 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]furan-2-yl]-3-methylbenzoate is sourced from PubChem (CID 6959053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).