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

C18H14FN3O4 — CID 126807763

IUPAC[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-(2-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)C=Cc1ccccc1F)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C18H14FN3O4/c19-13-4-2-1-3-11(13)5-8-17(24)26-10-16(23)20-12-6-7-14-15(9-12)22-18(25)21-14/h1-9H,10H2,(H,20,23)(H2,21,22,25)
InChIKeyWKZYBEDBFXRAQD-UHFFFAOYSA-N
MW355.33 g/mol
LogP2.19
Rot. Bonds5

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

[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-(2-fluorophenyl)prop-2-enoate (PubChem CID 126807763) has the molecular formula C18H14FN3O4 and a molecular weight of 355.33 g/mol. Its IUPAC name is [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-(2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-(2-fluorophenyl)prop-2-enoate
PubChem CID126807763
Molecular FormulaC18H14FN3O4
Molecular Weight355.33 g/mol
Exact Mass355.10
IUPAC Name[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-(2-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)C=Cc1ccccc1F)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C18H14FN3O4/c19-13-4-2-1-3-11(13)5-8-17(24)26-10-16(23)20-12-6-7-14-15(9-12)22-18(25)21-14/h1-9H,10H2,(H,20,23)(H2,21,22,25)
InChIKeyWKZYBEDBFXRAQD-UHFFFAOYSA-N
XLogP2.19
TPSA104.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.33
LogP ≤ 52.19
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-anilino-2-oxoethyl) (E)-3-(2-fluorophenyl)prop-2-enoate
CID 2613261
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 2613193
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485363
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2,6-difluorobenzoate
CID 2100586
[2-(3-ethylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7970069
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485390
[2-(3-methylsulfonylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 8973305
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-(5-methylfuran-2-yl)prop-2-enoate
CID 71953340
[2-(2,6-diethylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7970793
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7970861
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7970750
[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 30927001

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-(2-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-(2-fluorophenyl)prop-2-enoate (CID 126807763) is [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-(2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-(2-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-(2-fluorophenyl)prop-2-enoate is O=C(COC(=O)C=Cc1ccccc1F)Nc1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-(2-fluorophenyl)prop-2-enoate?
The InChIKey is WKZYBEDBFXRAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O4/c19-13-4-2-1-3-11(13)5-8-17(24)26-10-16(23)20-12-6-7-14-15(9-12)22-18(25)21-14/h1-9H,10H2,(H,20,23)(H2,21,22,25).
What are the key properties of [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-(2-fluorophenyl)prop-2-enoate?
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-(2-fluorophenyl)prop-2-enoate has a molecular weight of 355.33 g/mol, XLogP of 2.19, 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] 3-(2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 126807763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).