5-(difluoromethoxy)-3-heptyl-1,3-dihydroindol-2-one

C16H21F2NO2 — CID 106987093

IUPAC5-(difluoromethoxy)-3-heptyl-1,3-dihydroindol-2-one
SMILESCCCCCCCC1C(=O)Nc2ccc(OC(F)F)cc21
InChIInChI=1S/C16H21F2NO2/c1-2-3-4-5-6-7-12-13-10-11(21-16(17)18)8-9-14(13)19-15(12)20/h8-10,12,16H,2-7H2,1H3,(H,19,20)
InChIKeyLLDILBBJVATZSQ-UHFFFAOYSA-N
MW297.34 g/mol
LogP4.68
Rot. Bonds8

About 5-(difluoromethoxy)-3-heptyl-1,3-dihydroindol-2-one

5-(difluoromethoxy)-3-heptyl-1,3-dihydroindol-2-one (PubChem CID 106987093) has the molecular formula C16H21F2NO2 and a molecular weight of 297.34 g/mol. Its IUPAC name is 5-(difluoromethoxy)-3-heptyl-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-(difluoromethoxy)-3-heptyl-1,3-dihydroindol-2-one
PubChem CID106987093
Molecular FormulaC16H21F2NO2
Molecular Weight297.34 g/mol
Exact Mass297.15
IUPAC Name5-(difluoromethoxy)-3-heptyl-1,3-dihydroindol-2-one
SMILESCCCCCCCC1C(=O)Nc2ccc(OC(F)F)cc21
InChIInChI=1S/C16H21F2NO2/c1-2-3-4-5-6-7-12-13-10-11(21-16(17)18)8-9-14(13)19-15(12)20/h8-10,12,16H,2-7H2,1H3,(H,19,20)
InChIKeyLLDILBBJVATZSQ-UHFFFAOYSA-N
XLogP4.68
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-butyl-5-methoxy-1,3-dihydroindol-2-one
CID 103846259
5-fluoro-3-nonyl-1,3-dihydroindol-2-one
CID 106987039
5-bromo-3-nonyl-1,3-dihydroindol-2-one
CID 106987050
3-hexyl-1,3-dihydroindol-2-one
CID 106986515
3-heptyl-5-nitro-1,3-dihydroindol-2-one
CID 106987083
3-cyclobutyl-5-(difluoromethoxy)-1,3-dihydroindol-2-one
CID 106987125
3-pent-3-ynyl-5-(trifluoromethoxy)-1,3-dihydroindol-2-one
CID 106987272
5-(difluoromethoxy)-3,3-dipropyl-1H-indol-2-one
CID 106702025
5-tert-butyl-3-propyl-1,3-dihydroindol-2-one
CID 106986527
7-fluoro-3-octyl-1,3-dihydroindol-2-one
CID 106820157
4-(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)butyl methanesulfonate
CID 86615155
[4-(difluoromethoxy)phenyl] 3-(4-hexylcyclohexyl)propanoate
CID 67789714

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethoxy)-3-heptyl-1,3-dihydroindol-2-one?
The IUPAC name of 5-(difluoromethoxy)-3-heptyl-1,3-dihydroindol-2-one (CID 106987093) is 5-(difluoromethoxy)-3-heptyl-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-(difluoromethoxy)-3-heptyl-1,3-dihydroindol-2-one?
The canonical SMILES for 5-(difluoromethoxy)-3-heptyl-1,3-dihydroindol-2-one is CCCCCCCC1C(=O)Nc2ccc(OC(F)F)cc21.
What is the InChIKey of 5-(difluoromethoxy)-3-heptyl-1,3-dihydroindol-2-one?
The InChIKey is LLDILBBJVATZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO2/c1-2-3-4-5-6-7-12-13-10-11(21-16(17)18)8-9-14(13)19-15(12)20/h8-10,12,16H,2-7H2,1H3,(H,19,20).
What are the key properties of 5-(difluoromethoxy)-3-heptyl-1,3-dihydroindol-2-one?
5-(difluoromethoxy)-3-heptyl-1,3-dihydroindol-2-one has a molecular weight of 297.34 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethoxy)-3-heptyl-1,3-dihydroindol-2-one is sourced from PubChem (CID 106987093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).