[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate

C18H14ClN3O4 — CID 24686547

IUPAC[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(Cl)cc1)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C18H14ClN3O4/c19-12-4-1-11(2-5-12)3-8-17(24)26-10-16(23)20-13-6-7-14-15(9-13)22-18(25)21-14/h1-9H,10H2,(H,20,23)(H2,21,22,25)/b8-3+
InChIKeyGZPIIXVZLIBJMH-FPYGCLRLSA-N
MW371.78 g/mol
LogP2.70
Rot. Bonds5

About [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate

[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 24686547) has the molecular formula C18H14ClN3O4 and a molecular weight of 371.78 g/mol. Its IUPAC name is [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
PubChem CID24686547
Molecular FormulaC18H14ClN3O4
Molecular Weight371.78 g/mol
Exact Mass371.07
IUPAC Name[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(Cl)cc1)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C18H14ClN3O4/c19-12-4-1-11(2-5-12)3-8-17(24)26-10-16(23)20-13-6-7-14-15(9-13)22-18(25)21-14/h1-9H,10H2,(H,20,23)(H2,21,22,25)/b8-3+
InChIKeyGZPIIXVZLIBJMH-FPYGCLRLSA-N
XLogP2.70
TPSA104.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.78
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 24688092
[2-Oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-(4-chlorophenyl)acetate
CID 24979022
(E)-3-(2,3-dichlorophenyl)acrylic acid [2-keto-2-[(2-keto-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] ester
CID 25102408
[2-Oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-chlorobenzoate
CID 24983170
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2097076
2-Oxo-2-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)amino]ethyl 2-chlorobenzoate
CID 24661317
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 24686598
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 16283203
[2-Oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3,5-dichlorobenzoate
CID 24661447
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 24687980
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 24981817
[2-Oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 4-chlorobenzoate
CID 24661319

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate (CID 24686547) is [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccc(Cl)cc1)Nc1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is GZPIIXVZLIBJMH-FPYGCLRLSA-N. The full InChI is InChI=1S/C18H14ClN3O4/c19-12-4-1-11(2-5-12)3-8-17(24)26-10-16(23)20-13-6-7-14-15(9-13)22-18(25)21-14/h1-9H,10H2,(H,20,23)(H2,21,22,25)/b8-3+.
What are the key properties of [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 371.78 g/mol, XLogP of 2.70, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 24686547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).