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

C19H15F2N3O5 — CID 2540697

IUPAC[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C19H15F2N3O5/c20-18(21)29-13-5-1-11(2-6-13)3-8-17(26)28-10-16(25)22-12-4-7-14-15(9-12)24-19(27)23-14/h1-9,18H,10H2,(H,22,25)(H2,23,24,27)/b8-3+
InChIKeyHDYCJOBQDVBNQU-FPYGCLRLSA-N
MW403.34 g/mol
LogP2.65
Rot. Bonds7

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

[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate (PubChem CID 2540697) has the molecular formula C19H15F2N3O5 and a molecular weight of 403.34 g/mol. Its IUPAC name is [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
PubChem CID2540697
Molecular FormulaC19H15F2N3O5
Molecular Weight403.34 g/mol
Exact Mass403.10
IUPAC Name[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C19H15F2N3O5/c20-18(21)29-13-5-1-11(2-6-13)3-8-17(26)28-10-16(25)22-12-4-7-14-15(9-12)24-19(27)23-14/h1-9,18H,10H2,(H,22,25)(H2,23,24,27)/b8-3+
InChIKeyHDYCJOBQDVBNQU-FPYGCLRLSA-N
XLogP2.65
TPSA113.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.34
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-methoxyphenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide
CID 2407329
N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-phenoxyacetamide
CID 4367953
N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-2-(2-methylphenoxy)acetamide
CID 6459725
2-(3-fluorophenoxy)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 2430049
N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(2,4-dimethylphenoxy)propanamide
CID 6500015
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 24979104
[2-Oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-(difluoromethoxy)benzoate
CID 24979184
[2-Oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-(2-methylphenoxy)propanoate
CID 24982272
2-(4-cyanophenoxy)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 18142295
N-(tert-butyl)-2-(4-{[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)amino]methyl}phenoxy)acetamide
CID 1017369
N-(1,3-Dimethyl-2-oxo-2,3-dihydro-1H-benzoimidazol-5-yl)-2-p-tolyloxy-butyramide
CID 6499034
[2-Oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-(2-methoxyphenyl)propanoate
CID 9453313

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The IUPAC name of [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate (CID 2540697) is [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The canonical SMILES for [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate is O=C(COC(=O)/C=C/c1ccc(OC(F)F)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-(difluoromethoxy)phenyl]prop-2-enoate?
The InChIKey is HDYCJOBQDVBNQU-FPYGCLRLSA-N. The full InChI is InChI=1S/C19H15F2N3O5/c20-18(21)29-13-5-1-11(2-6-13)3-8-17(26)28-10-16(25)22-12-4-7-14-15(9-12)24-19(27)23-14/h1-9,18H,10H2,(H,22,25)(H2,23,24,27)/b8-3+.
What are the key properties of [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate has a molecular weight of 403.34 g/mol, XLogP of 2.65, 7 rotatable bonds, 3 hydrogen bond donors, and 5 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-(difluoromethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 2540697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).