5-[(E)-(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one

C22H14F2N2O2 — CID 10090922

IUPAC5-[(E)-(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(/C=C3/c4ccc(F)cc4OCc4c(F)cccc43)cc2[nH]1
InChIInChI=1S/C22H14F2N2O2/c23-13-5-6-15-16(8-12-4-7-19-20(9-12)26-22(27)25-19)14-2-1-3-18(24)17(14)11-28-21(15)10-13/h1-10H,11H2,(H2,25,26,27)/b16-8+
InChIKeyAMSZWFLUHITMNU-LZYBPNLTSA-N
MW376.36 g/mol
LogP4.62
Rot. Bonds1

About 5-[(E)-(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one

5-[(E)-(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 10090922) has the molecular formula C22H14F2N2O2 and a molecular weight of 376.36 g/mol. Its IUPAC name is 5-[(E)-(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[(E)-(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID10090922
Molecular FormulaC22H14F2N2O2
Molecular Weight376.36 g/mol
Exact Mass376.10
IUPAC Name5-[(E)-(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(/C=C3/c4ccc(F)cc4OCc4c(F)cccc43)cc2[nH]1
InChIInChI=1S/C22H14F2N2O2/c23-13-5-6-15-16(8-12-4-7-19-20(9-12)26-22(27)25-19)14-2-1-3-18(24)17(14)11-28-21(15)10-13/h1-10H,11H2,(H2,25,26,27)/b16-8+
InChIKeyAMSZWFLUHITMNU-LZYBPNLTSA-N
XLogP4.62
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[(E)-(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one (CID 10090922) is 5-[(E)-(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[(E)-(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[(E)-(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2ccc(/C=C3/c4ccc(F)cc4OCc4c(F)cccc43)cc2[nH]1.
What is the InChIKey of 5-[(E)-(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is AMSZWFLUHITMNU-LZYBPNLTSA-N. The full InChI is InChI=1S/C22H14F2N2O2/c23-13-5-6-15-16(8-12-4-7-19-20(9-12)26-22(27)25-19)14-2-1-3-18(24)17(14)11-28-21(15)10-13/h1-10H,11H2,(H2,25,26,27)/b16-8+.
What are the key properties of 5-[(E)-(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one?
5-[(E)-(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 376.36 g/mol, XLogP of 4.62, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 10090922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).