[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate

C21H19FO3 — CID 7485349

IUPAC[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1ccccc1F)C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C21H19FO3/c1-14(21(24)18-10-9-15-6-4-7-17(15)13-18)25-20(23)12-11-16-5-2-3-8-19(16)22/h2-3,5,8-14H,4,6-7H2,1H3/b12-11+/t14-/m1/s1
InChIKeyDETWPXYFQCMSBW-GCZGRYASSA-N
MW338.38 g/mol
LogP4.14
Rot. Bonds5

About [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate

[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate (PubChem CID 7485349) has the molecular formula C21H19FO3 and a molecular weight of 338.38 g/mol. Its IUPAC name is [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
PubChem CID7485349
Molecular FormulaC21H19FO3
Molecular Weight338.38 g/mol
Exact Mass338.13
IUPAC Name[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1ccccc1F)C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C21H19FO3/c1-14(21(24)18-10-9-15-6-4-7-17(15)13-18)25-20(23)12-11-16-5-2-3-8-19(16)22/h2-3,5,8-14H,4,6-7H2,1H3/b12-11+/t14-/m1/s1
InChIKeyDETWPXYFQCMSBW-GCZGRYASSA-N
XLogP4.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8705045
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7622089
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 7765964
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 7486073
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
CID 7820398
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(2-fluorobenzoyl)amino]acetate
CID 9269969
[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 43030638
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786908
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7866252
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7554967
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485363
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7970520

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate (CID 7485349) is [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate is C[C@@H](OC(=O)/C=C/c1ccccc1F)C(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The InChIKey is DETWPXYFQCMSBW-GCZGRYASSA-N. The full InChI is InChI=1S/C21H19FO3/c1-14(21(24)18-10-9-15-6-4-7-17(15)13-18)25-20(23)12-11-16-5-2-3-8-19(16)22/h2-3,5,8-14H,4,6-7H2,1H3/b12-11+/t14-/m1/s1.
What are the key properties of [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate?
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate has a molecular weight of 338.38 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 7485349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).