4'-(difluoromethoxy)-6-(3-isocyanophenyl)spiro[3H-indene-2,1'-cyclohexane]-1-one

C22H19F2NO2 — CID 58197042

IUPAC4'-(difluoromethoxy)-6-(3-isocyanophenyl)spiro[3H-indene-2,1'-cyclohexane]-1-one
SMILES[C-]#[N+]c1cccc(-c2ccc3c(c2)C(=O)C2(CCC(OC(F)F)CC2)C3)c1
InChIInChI=1S/C22H19F2NO2/c1-25-17-4-2-3-14(11-17)15-5-6-16-13-22(20(26)19(16)12-15)9-7-18(8-10-22)27-21(23)24/h2-6,11-12,18,21H,7-10,13H2
InChIKeyTVBSOGFURLYQSX-UHFFFAOYSA-N
MW367.40 g/mol
LogP5.81
Rot. Bonds3

About 4'-(difluoromethoxy)-6-(3-isocyanophenyl)spiro[3H-indene-2,1'-cyclohexane]-1-one

4'-(difluoromethoxy)-6-(3-isocyanophenyl)spiro[3H-indene-2,1'-cyclohexane]-1-one (PubChem CID 58197042) has the molecular formula C22H19F2NO2 and a molecular weight of 367.40 g/mol. Its IUPAC name is 4'-(difluoromethoxy)-6-(3-isocyanophenyl)spiro[3H-indene-2,1'-cyclohexane]-1-one.

Molecular Properties

Compound Name4'-(difluoromethoxy)-6-(3-isocyanophenyl)spiro[3H-indene-2,1'-cyclohexane]-1-one
PubChem CID58197042
Molecular FormulaC22H19F2NO2
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name4'-(difluoromethoxy)-6-(3-isocyanophenyl)spiro[3H-indene-2,1'-cyclohexane]-1-one
SMILES[C-]#[N+]c1cccc(-c2ccc3c(c2)C(=O)C2(CCC(OC(F)F)CC2)C3)c1
InChIInChI=1S/C22H19F2NO2/c1-25-17-4-2-3-14(11-17)15-5-6-16-13-22(20(26)19(16)12-15)9-7-18(8-10-22)27-21(23)24/h2-6,11-12,18,21H,7-10,13H2
InChIKeyTVBSOGFURLYQSX-UHFFFAOYSA-N
XLogP5.81
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.40
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4'-(difluoromethoxy)-6-(3-isocyanophenyl)spiro[3H-indene-2,1'-cyclohexane]-1-one?
The IUPAC name of 4'-(difluoromethoxy)-6-(3-isocyanophenyl)spiro[3H-indene-2,1'-cyclohexane]-1-one (CID 58197042) is 4'-(difluoromethoxy)-6-(3-isocyanophenyl)spiro[3H-indene-2,1'-cyclohexane]-1-one.
What is the SMILES notation for 4'-(difluoromethoxy)-6-(3-isocyanophenyl)spiro[3H-indene-2,1'-cyclohexane]-1-one?
The canonical SMILES for 4'-(difluoromethoxy)-6-(3-isocyanophenyl)spiro[3H-indene-2,1'-cyclohexane]-1-one is [C-]#[N+]c1cccc(-c2ccc3c(c2)C(=O)C2(CCC(OC(F)F)CC2)C3)c1.
What is the InChIKey of 4'-(difluoromethoxy)-6-(3-isocyanophenyl)spiro[3H-indene-2,1'-cyclohexane]-1-one?
The InChIKey is TVBSOGFURLYQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2NO2/c1-25-17-4-2-3-14(11-17)15-5-6-16-13-22(20(26)19(16)12-15)9-7-18(8-10-22)27-21(23)24/h2-6,11-12,18,21H,7-10,13H2.
What are the key properties of 4'-(difluoromethoxy)-6-(3-isocyanophenyl)spiro[3H-indene-2,1'-cyclohexane]-1-one?
4'-(difluoromethoxy)-6-(3-isocyanophenyl)spiro[3H-indene-2,1'-cyclohexane]-1-one has a molecular weight of 367.40 g/mol, XLogP of 5.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-(difluoromethoxy)-6-(3-isocyanophenyl)spiro[3H-indene-2,1'-cyclohexane]-1-one is sourced from PubChem (CID 58197042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).