[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate

C19H16ClFO3 — CID 7820398

IUPAC[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
SMILESC[C@H](OC(=O)c1c(F)cccc1Cl)C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C19H16ClFO3/c1-11(24-19(23)17-15(20)6-3-7-16(17)21)18(22)14-9-8-12-4-2-5-13(12)10-14/h3,6-11H,2,4-5H2,1H3/t11-/m0/s1
InChIKeyJOUKNJCCYLXVQJ-NSHDSACASA-N
MW346.79 g/mol
LogP4.40
Rot. Bonds4

About [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate

[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate (PubChem CID 7820398) has the molecular formula C19H16ClFO3 and a molecular weight of 346.79 g/mol. Its IUPAC name is [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate.

Molecular Properties

Compound Name[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
PubChem CID7820398
Molecular FormulaC19H16ClFO3
Molecular Weight346.79 g/mol
Exact Mass346.08
IUPAC Name[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
SMILESC[C@H](OC(=O)c1c(F)cccc1Cl)C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C19H16ClFO3/c1-11(24-19(23)17-15(20)6-3-7-16(17)21)18(22)14-9-8-12-4-2-5-13(12)10-14/h3,6-11H,2,4-5H2,1H3/t11-/m0/s1
InChIKeyJOUKNJCCYLXVQJ-NSHDSACASA-N
XLogP4.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.79
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate with MolForge

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Related Compounds

[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
CID 7170377
[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
CID 2100431
(2R)-2-(2,3-dichlorophenoxy)-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one
CID 7787713
[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 43030638
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485349
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate
CID 7466260
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(2-fluorobenzoyl)amino]acetate
CID 9269969
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7866252
[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
CID 7820545
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 7824653
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-methyl-1,2-oxazole-5-carboxylate
CID 7737773
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 8732563

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate?
The IUPAC name of [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate (CID 7820398) is [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate.
What is the SMILES notation for [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate?
The canonical SMILES for [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate is C[C@H](OC(=O)c1c(F)cccc1Cl)C(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate?
The InChIKey is JOUKNJCCYLXVQJ-NSHDSACASA-N. The full InChI is InChI=1S/C19H16ClFO3/c1-11(24-19(23)17-15(20)6-3-7-16(17)21)18(22)14-9-8-12-4-2-5-13(12)10-14/h3,6-11H,2,4-5H2,1H3/t11-/m0/s1.
What are the key properties of [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate?
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate has a molecular weight of 346.79 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate is sourced from PubChem (CID 7820398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).