4-chloro-3-[5-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate

C18H14ClN2O5- — CID 7341547

IUPAC4-chloro-3-[5-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate
SMILESCCCN1C(=O)N/C(=C/c2ccc(-c3cc(C(=O)[O-])ccc3Cl)o2)C1=O
InChIInChI=1S/C18H15ClN2O5/c1-2-7-21-16(22)14(20-18(21)25)9-11-4-6-15(26-11)12-8-10(17(23)24)3-5-13(12)19/h3-6,8-9H,2,7H2,1H3,(H,20,25)(H,23,24)/p-1/b14-9+
InChIKeyJWIVKCZBWJYDSZ-NTEUORMPSA-M
MW373.77 g/mol
LogP2.27
Rot. Bonds5

About 4-chloro-3-[5-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate

4-chloro-3-[5-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate (PubChem CID 7341547) has the molecular formula C18H14ClN2O5- and a molecular weight of 373.77 g/mol. Its IUPAC name is 4-chloro-3-[5-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Name4-chloro-3-[5-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate
PubChem CID7341547
Molecular FormulaC18H14ClN2O5-
Molecular Weight373.77 g/mol
Exact Mass373.06
IUPAC Name4-chloro-3-[5-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate
SMILESCCCN1C(=O)N/C(=C/c2ccc(-c3cc(C(=O)[O-])ccc3Cl)o2)C1=O
InChIInChI=1S/C18H15ClN2O5/c1-2-7-21-16(22)14(20-18(21)25)9-11-4-6-15(26-11)12-8-10(17(23)24)3-5-13(12)19/h3-6,8-9H,2,7H2,1H3,(H,20,25)(H,23,24)/p-1/b14-9+
InChIKeyJWIVKCZBWJYDSZ-NTEUORMPSA-M
XLogP2.27
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.77
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-chloro-3-[5-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate with MolForge

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Related Compounds

4-chloro-3-[5-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 126229004
4-[5-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]furan-2-yl]-3-methylbenzoate
CID 6959053
4-chloro-3-[5-[[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 1308766
(5E)-5-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-3-ethylimidazolidine-2,4-dione
CID 126241446
3-[5-[(Z)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate
CID 7321399
4-chloro-3-[5-[(Z)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 2180875
(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-propylimidazolidine-2,4-dione
CID 126243676
4-[5-[(Z)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]-3-methylbenzoic acid
CID 7325155
5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-ethylimidazolidine-2,4-dione
CID 957263
4-chloro-3-[5-[(Z)-[3-[(2S)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 2189968
(5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126079832
(5Z)-3-ethyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]imidazolidine-2,4-dione
CID 126243794

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[5-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate?
The IUPAC name of 4-chloro-3-[5-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate (CID 7341547) is 4-chloro-3-[5-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate.
What is the SMILES notation for 4-chloro-3-[5-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate?
The canonical SMILES for 4-chloro-3-[5-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate is CCCN1C(=O)N/C(=C/c2ccc(-c3cc(C(=O)[O-])ccc3Cl)o2)C1=O.
What is the InChIKey of 4-chloro-3-[5-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate?
The InChIKey is JWIVKCZBWJYDSZ-NTEUORMPSA-M. The full InChI is InChI=1S/C18H15ClN2O5/c1-2-7-21-16(22)14(20-18(21)25)9-11-4-6-15(26-11)12-8-10(17(23)24)3-5-13(12)19/h3-6,8-9H,2,7H2,1H3,(H,20,25)(H,23,24)/p-1/b14-9+.
What are the key properties of 4-chloro-3-[5-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate?
4-chloro-3-[5-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate has a molecular weight of 373.77 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[5-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 7341547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).