ethyl 4-[5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]furan-2-yl]benzoate

C21H17N3O4 — CID 4591077

IUPACethyl 4-[5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=N/c3ccc4[nH]c(=O)[nH]c4c3)o2)cc1
InChIInChI=1S/C21H17N3O4/c1-2-27-20(25)14-5-3-13(4-6-14)19-10-8-16(28-19)12-22-15-7-9-17-18(11-15)24-21(26)23-17/h3-12H,2H2,1H3,(H2,23,24,26)/b22-12+
InChIKeyTUPJYUPVLWWPJH-WSDLNYQXSA-N
MW375.38 g/mol
LogP4.04
Rot. Bonds5

About ethyl 4-[5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]furan-2-yl]benzoate

ethyl 4-[5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]furan-2-yl]benzoate (PubChem CID 4591077) has the molecular formula C21H17N3O4 and a molecular weight of 375.38 g/mol. Its IUPAC name is ethyl 4-[5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]furan-2-yl]benzoate
PubChem CID4591077
Molecular FormulaC21H17N3O4
Molecular Weight375.38 g/mol
Exact Mass375.12
IUPAC Nameethyl 4-[5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=N/c3ccc4[nH]c(=O)[nH]c4c3)o2)cc1
InChIInChI=1S/C21H17N3O4/c1-2-27-20(25)14-5-3-13(4-6-14)19-10-8-16(28-19)12-22-15-7-9-17-18(11-15)24-21(26)23-17/h3-12H,2H2,1H3,(H2,23,24,26)/b22-12+
InChIKeyTUPJYUPVLWWPJH-WSDLNYQXSA-N
XLogP4.04
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzoate
CID 5343083
ethyl 4-[5-[(Z)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]benzoate
CID 9058207
ethyl 4-[5-[(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 840770
benzyl 4-[5-[(4-hydroxyphenyl)iminomethyl]furan-2-yl]benzoate
CID 50884762
ethyl 4-[5-[(carbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 57360938
ethyl 4-[5-[(Z)-[[2-(2,5-dimethylphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126370415
ethyl 4-[5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]furan-2-yl]benzoate
CID 2083432
ethyl 4-[5-[(E)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 44615970
ethyl 4-[5-[(Z)-[[2-(3-methoxyphenoxy)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 6287015
ethyl 4-[5-[(Z)-[(5-tert-butyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 6278420
ethyl 4-[5-[(Z)-2-nitroprop-1-enyl]furan-2-yl]benzoate
CID 685583
2-[(2Z,5S)-2-[(Z)-[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135852151

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 4-[5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]furan-2-yl]benzoate (CID 4591077) is ethyl 4-[5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(/C=N/c3ccc4[nH]c(=O)[nH]c4c3)o2)cc1.
What is the InChIKey of ethyl 4-[5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]furan-2-yl]benzoate?
The InChIKey is TUPJYUPVLWWPJH-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H17N3O4/c1-2-27-20(25)14-5-3-13(4-6-14)19-10-8-16(28-19)12-22-15-7-9-17-18(11-15)24-21(26)23-17/h3-12H,2H2,1H3,(H2,23,24,26)/b22-12+.
What are the key properties of ethyl 4-[5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]furan-2-yl]benzoate?
ethyl 4-[5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]furan-2-yl]benzoate has a molecular weight of 375.38 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]furan-2-yl]benzoate is sourced from PubChem (CID 4591077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).