[(1S)-1-(1-methylimidazol-2-yl)-3-phenylpropyl] 2,4-difluorobenzoate

C20H18F2N2O2 — CID 95973434

IUPAC[(1S)-1-(1-methylimidazol-2-yl)-3-phenylpropyl] 2,4-difluorobenzoate
SMILESCn1ccnc1[C@H](CCc1ccccc1)OC(=O)c1ccc(F)cc1F
InChIInChI=1S/C20H18F2N2O2/c1-24-12-11-23-19(24)18(10-7-14-5-3-2-4-6-14)26-20(25)16-9-8-15(21)13-17(16)22/h2-6,8-9,11-13,18H,7,10H2,1H3/t18-/m0/s1
InChIKeyHDIJYFFVRIILGV-SFHVURJKSA-N
MW356.37 g/mol
LogP4.23
Rot. Bonds6

About [(1S)-1-(1-methylimidazol-2-yl)-3-phenylpropyl] 2,4-difluorobenzoate

[(1S)-1-(1-methylimidazol-2-yl)-3-phenylpropyl] 2,4-difluorobenzoate (PubChem CID 95973434) has the molecular formula C20H18F2N2O2 and a molecular weight of 356.37 g/mol. Its IUPAC name is [(1S)-1-(1-methylimidazol-2-yl)-3-phenylpropyl] 2,4-difluorobenzoate.

Molecular Properties

Compound Name[(1S)-1-(1-methylimidazol-2-yl)-3-phenylpropyl] 2,4-difluorobenzoate
PubChem CID95973434
Molecular FormulaC20H18F2N2O2
Molecular Weight356.37 g/mol
Exact Mass356.13
IUPAC Name[(1S)-1-(1-methylimidazol-2-yl)-3-phenylpropyl] 2,4-difluorobenzoate
SMILESCn1ccnc1[C@H](CCc1ccccc1)OC(=O)c1ccc(F)cc1F
InChIInChI=1S/C20H18F2N2O2/c1-24-12-11-23-19(24)18(10-7-14-5-3-2-4-6-14)26-20(25)16-9-8-15(21)13-17(16)22/h2-6,8-9,11-13,18H,7,10H2,1H3/t18-/m0/s1
InChIKeyHDIJYFFVRIILGV-SFHVURJKSA-N
XLogP4.23
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(1-methylimidazol-2-yl)-3-phenylpropyl] 2,4-difluorobenzoate?
The IUPAC name of [(1S)-1-(1-methylimidazol-2-yl)-3-phenylpropyl] 2,4-difluorobenzoate (CID 95973434) is [(1S)-1-(1-methylimidazol-2-yl)-3-phenylpropyl] 2,4-difluorobenzoate.
What is the SMILES notation for [(1S)-1-(1-methylimidazol-2-yl)-3-phenylpropyl] 2,4-difluorobenzoate?
The canonical SMILES for [(1S)-1-(1-methylimidazol-2-yl)-3-phenylpropyl] 2,4-difluorobenzoate is Cn1ccnc1[C@H](CCc1ccccc1)OC(=O)c1ccc(F)cc1F.
What is the InChIKey of [(1S)-1-(1-methylimidazol-2-yl)-3-phenylpropyl] 2,4-difluorobenzoate?
The InChIKey is HDIJYFFVRIILGV-SFHVURJKSA-N. The full InChI is InChI=1S/C20H18F2N2O2/c1-24-12-11-23-19(24)18(10-7-14-5-3-2-4-6-14)26-20(25)16-9-8-15(21)13-17(16)22/h2-6,8-9,11-13,18H,7,10H2,1H3/t18-/m0/s1.
What are the key properties of [(1S)-1-(1-methylimidazol-2-yl)-3-phenylpropyl] 2,4-difluorobenzoate?
[(1S)-1-(1-methylimidazol-2-yl)-3-phenylpropyl] 2,4-difluorobenzoate has a molecular weight of 356.37 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(1-methylimidazol-2-yl)-3-phenylpropyl] 2,4-difluorobenzoate is sourced from PubChem (CID 95973434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).