(2Z)-2-[7-(difluoromethoxy)-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]-1-phenylethanone

C20H19F2NO2 — CID 59717654

IUPAC(2Z)-2-[7-(difluoromethoxy)-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]-1-phenylethanone
SMILESCC1(C)Cc2ccc(OC(F)F)cc2/C(=C/C(=O)c2ccccc2)N1
InChIInChI=1S/C20H19F2NO2/c1-20(2)12-14-8-9-15(25-19(21)22)10-16(14)17(23-20)11-18(24)13-6-4-3-5-7-13/h3-11,19,23H,12H2,1-2H3/b17-11-
InChIKeyGHRPUPYJANGHGF-BOPFTXTBSA-N
MW343.37 g/mol
LogP4.44
Rot. Bonds4

About (2Z)-2-[7-(difluoromethoxy)-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]-1-phenylethanone

(2Z)-2-[7-(difluoromethoxy)-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]-1-phenylethanone (PubChem CID 59717654) has the molecular formula C20H19F2NO2 and a molecular weight of 343.37 g/mol. Its IUPAC name is (2Z)-2-[7-(difluoromethoxy)-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]-1-phenylethanone.

Molecular Properties

Compound Name(2Z)-2-[7-(difluoromethoxy)-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]-1-phenylethanone
PubChem CID59717654
Molecular FormulaC20H19F2NO2
Molecular Weight343.37 g/mol
Exact Mass343.14
IUPAC Name(2Z)-2-[7-(difluoromethoxy)-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]-1-phenylethanone
SMILESCC1(C)Cc2ccc(OC(F)F)cc2/C(=C/C(=O)c2ccccc2)N1
InChIInChI=1S/C20H19F2NO2/c1-20(2)12-14-8-9-15(25-19(21)22)10-16(14)17(23-20)11-18(24)13-6-4-3-5-7-13/h3-11,19,23H,12H2,1-2H3/b17-11-
InChIKeyGHRPUPYJANGHGF-BOPFTXTBSA-N
XLogP4.44
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.37
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[7-(difluoromethoxy)-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]-1-phenylethanone?
The IUPAC name of (2Z)-2-[7-(difluoromethoxy)-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]-1-phenylethanone (CID 59717654) is (2Z)-2-[7-(difluoromethoxy)-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]-1-phenylethanone.
What is the SMILES notation for (2Z)-2-[7-(difluoromethoxy)-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]-1-phenylethanone?
The canonical SMILES for (2Z)-2-[7-(difluoromethoxy)-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]-1-phenylethanone is CC1(C)Cc2ccc(OC(F)F)cc2/C(=C/C(=O)c2ccccc2)N1.
What is the InChIKey of (2Z)-2-[7-(difluoromethoxy)-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]-1-phenylethanone?
The InChIKey is GHRPUPYJANGHGF-BOPFTXTBSA-N. The full InChI is InChI=1S/C20H19F2NO2/c1-20(2)12-14-8-9-15(25-19(21)22)10-16(14)17(23-20)11-18(24)13-6-4-3-5-7-13/h3-11,19,23H,12H2,1-2H3/b17-11-.
What are the key properties of (2Z)-2-[7-(difluoromethoxy)-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]-1-phenylethanone?
(2Z)-2-[7-(difluoromethoxy)-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]-1-phenylethanone has a molecular weight of 343.37 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[7-(difluoromethoxy)-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]-1-phenylethanone is sourced from PubChem (CID 59717654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).