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

C18H13Cl2N3O4 — CID 25102408

IUPAC[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(2,3-dichlorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc(Cl)c1Cl)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C18H13Cl2N3O4/c19-12-3-1-2-10(17(12)20)4-7-16(25)27-9-15(24)21-11-5-6-13-14(8-11)23-18(26)22-13/h1-8H,9H2,(H,21,24)(H2,22,23,26)/b7-4+
InChIKeyXHOQARLPBYPBJL-QPJJXVBHSA-N
MW406.23 g/mol
LogP3.36
Rot. Bonds5

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

[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(2,3-dichlorophenyl)prop-2-enoate (PubChem CID 25102408) has the molecular formula C18H13Cl2N3O4 and a molecular weight of 406.23 g/mol. Its IUPAC name is [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(2,3-dichlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(2,3-dichlorophenyl)prop-2-enoate
PubChem CID25102408
Molecular FormulaC18H13Cl2N3O4
Molecular Weight406.23 g/mol
Exact Mass405.03
IUPAC Name[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(2,3-dichlorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc(Cl)c1Cl)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C18H13Cl2N3O4/c19-12-3-1-2-10(17(12)20)4-7-16(25)27-9-15(24)21-11-5-6-13-14(8-11)23-18(26)22-13/h1-8H,9H2,(H,21,24)(H2,22,23,26)/b7-4+
InChIKeyXHOQARLPBYPBJL-QPJJXVBHSA-N
XLogP3.36
TPSA104.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.23
LogP ≤ 53.36
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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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(2,3-dichlorophenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(2,3-dichlorophenyl)prop-2-enoate (CID 25102408) is [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(2,3-dichlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(2,3-dichlorophenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(2,3-dichlorophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1cccc(Cl)c1Cl)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-(2,3-dichlorophenyl)prop-2-enoate?
The InChIKey is XHOQARLPBYPBJL-QPJJXVBHSA-N. The full InChI is InChI=1S/C18H13Cl2N3O4/c19-12-3-1-2-10(17(12)20)4-7-16(25)27-9-15(24)21-11-5-6-13-14(8-11)23-18(26)22-13/h1-8H,9H2,(H,21,24)(H2,22,23,26)/b7-4+.
What are the key properties of [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(2,3-dichlorophenyl)prop-2-enoate?
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(2,3-dichlorophenyl)prop-2-enoate has a molecular weight of 406.23 g/mol, XLogP of 3.36, 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-(2,3-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 25102408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).