3-(2,4-difluoroanilino)-9-hydroxy-6H-benzo[c][1]benzoxepin-11-one

C20H13F2NO3 — CID 72713551

IUPAC3-(2,4-difluoroanilino)-9-hydroxy-6H-benzo[c][1]benzoxepin-11-one
SMILESO=C1c2cc(O)ccc2COc2cc(Nc3ccc(F)cc3F)ccc21
InChIInChI=1S/C20H13F2NO3/c21-12-2-6-18(17(22)7-12)23-13-3-5-15-19(8-13)26-10-11-1-4-14(24)9-16(11)20(15)25/h1-9,23-24H,10H2
InChIKeyQAAFFJKJGBESQJ-UHFFFAOYSA-N
MW353.32 g/mol
LogP4.54
Rot. Bonds2

About 3-(2,4-difluoroanilino)-9-hydroxy-6H-benzo[c][1]benzoxepin-11-one

3-(2,4-difluoroanilino)-9-hydroxy-6H-benzo[c][1]benzoxepin-11-one (PubChem CID 72713551) has the molecular formula C20H13F2NO3 and a molecular weight of 353.32 g/mol. Its IUPAC name is 3-(2,4-difluoroanilino)-9-hydroxy-6H-benzo[c][1]benzoxepin-11-one.

Molecular Properties

Compound Name3-(2,4-difluoroanilino)-9-hydroxy-6H-benzo[c][1]benzoxepin-11-one
PubChem CID72713551
Molecular FormulaC20H13F2NO3
Molecular Weight353.32 g/mol
Exact Mass353.09
IUPAC Name3-(2,4-difluoroanilino)-9-hydroxy-6H-benzo[c][1]benzoxepin-11-one
SMILESO=C1c2cc(O)ccc2COc2cc(Nc3ccc(F)cc3F)ccc21
InChIInChI=1S/C20H13F2NO3/c21-12-2-6-18(17(22)7-12)23-13-3-5-15-19(8-13)26-10-11-1-4-14(24)9-16(11)20(15)25/h1-9,23-24H,10H2
InChIKeyQAAFFJKJGBESQJ-UHFFFAOYSA-N
XLogP4.54
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.32
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluoroanilino)-9-hydroxy-6H-benzo[c][1]benzoxepin-11-one?
The IUPAC name of 3-(2,4-difluoroanilino)-9-hydroxy-6H-benzo[c][1]benzoxepin-11-one (CID 72713551) is 3-(2,4-difluoroanilino)-9-hydroxy-6H-benzo[c][1]benzoxepin-11-one.
What is the SMILES notation for 3-(2,4-difluoroanilino)-9-hydroxy-6H-benzo[c][1]benzoxepin-11-one?
The canonical SMILES for 3-(2,4-difluoroanilino)-9-hydroxy-6H-benzo[c][1]benzoxepin-11-one is O=C1c2cc(O)ccc2COc2cc(Nc3ccc(F)cc3F)ccc21.
What is the InChIKey of 3-(2,4-difluoroanilino)-9-hydroxy-6H-benzo[c][1]benzoxepin-11-one?
The InChIKey is QAAFFJKJGBESQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2NO3/c21-12-2-6-18(17(22)7-12)23-13-3-5-15-19(8-13)26-10-11-1-4-14(24)9-16(11)20(15)25/h1-9,23-24H,10H2.
What are the key properties of 3-(2,4-difluoroanilino)-9-hydroxy-6H-benzo[c][1]benzoxepin-11-one?
3-(2,4-difluoroanilino)-9-hydroxy-6H-benzo[c][1]benzoxepin-11-one has a molecular weight of 353.32 g/mol, XLogP of 4.54, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluoroanilino)-9-hydroxy-6H-benzo[c][1]benzoxepin-11-one is sourced from PubChem (CID 72713551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).