[(1S)-7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl] 2-(difluoromethoxy)benzoate

C18H13F3O4 — CID 26722433

IUPAC[(1S)-7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl] 2-(difluoromethoxy)benzoate
SMILESC[C@H]1CC(=O)c2c(OC(=O)c3ccccc3OC(F)F)ccc(F)c21
InChIInChI=1S/C18H13F3O4/c1-9-8-12(22)16-14(7-6-11(19)15(9)16)24-17(23)10-4-2-3-5-13(10)25-18(20)21/h2-7,9,18H,8H2,1H3/t9-/m0/s1
InChIKeyXPTJCLOZJKZUEI-VIFPVBQESA-N
MW350.29 g/mol
LogP4.34
Rot. Bonds4

About [(1S)-7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl] 2-(difluoromethoxy)benzoate

[(1S)-7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl] 2-(difluoromethoxy)benzoate (PubChem CID 26722433) has the molecular formula C18H13F3O4 and a molecular weight of 350.29 g/mol. Its IUPAC name is [(1S)-7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl] 2-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name[(1S)-7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl] 2-(difluoromethoxy)benzoate
PubChem CID26722433
Molecular FormulaC18H13F3O4
Molecular Weight350.29 g/mol
Exact Mass350.08
IUPAC Name[(1S)-7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl] 2-(difluoromethoxy)benzoate
SMILESC[C@H]1CC(=O)c2c(OC(=O)c3ccccc3OC(F)F)ccc(F)c21
InChIInChI=1S/C18H13F3O4/c1-9-8-12(22)16-14(7-6-11(19)15(9)16)24-17(23)10-4-2-3-5-13(10)25-18(20)21/h2-7,9,18H,8H2,1H3/t9-/m0/s1
InChIKeyXPTJCLOZJKZUEI-VIFPVBQESA-N
XLogP4.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.29
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl) 2-(oxolan-2-ylmethoxy)benzoate
CID 24535197
(7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl) 3-[4-(dimethylamino)phenyl]propanoate
CID 24555799
(4-methoxyphenyl) 2-(difluoromethoxy)benzoate
CID 55341813
7-[2-(2-acetylphenoxy)ethoxy]-3,4-dimethyl-2,3-dihydroinden-1-one
CID 16580744
[2-(difluoromethoxy)phenyl]-(2,5-difluorophenyl)methanone
CID 43337454
methyl 2-(difluoromethoxy)-6-fluorobenzoate
CID 59487507
2-(difluoromethoxy)-N-ethylbenzamide
CID 60644731
[2-(difluoromethoxy)phenyl]-(4-fluoro-3-methylphenyl)methanone
CID 79736940
(2-fluorophenyl) 2-methoxybenzoate
CID 91714946
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(difluoromethoxy)benzoate
CID 7609608
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 55327426
2-(difluoromethoxy)-N-[2-(2-fluorophenyl)ethyl]benzamide
CID 39709098

Frequently Asked Questions

What is the IUPAC name of [(1S)-7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl] 2-(difluoromethoxy)benzoate?
The IUPAC name of [(1S)-7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl] 2-(difluoromethoxy)benzoate (CID 26722433) is [(1S)-7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl] 2-(difluoromethoxy)benzoate.
What is the SMILES notation for [(1S)-7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl] 2-(difluoromethoxy)benzoate?
The canonical SMILES for [(1S)-7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl] 2-(difluoromethoxy)benzoate is C[C@H]1CC(=O)c2c(OC(=O)c3ccccc3OC(F)F)ccc(F)c21.
What is the InChIKey of [(1S)-7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl] 2-(difluoromethoxy)benzoate?
The InChIKey is XPTJCLOZJKZUEI-VIFPVBQESA-N. The full InChI is InChI=1S/C18H13F3O4/c1-9-8-12(22)16-14(7-6-11(19)15(9)16)24-17(23)10-4-2-3-5-13(10)25-18(20)21/h2-7,9,18H,8H2,1H3/t9-/m0/s1.
What are the key properties of [(1S)-7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl] 2-(difluoromethoxy)benzoate?
[(1S)-7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl] 2-(difluoromethoxy)benzoate has a molecular weight of 350.29 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl] 2-(difluoromethoxy)benzoate is sourced from PubChem (CID 26722433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).