[(E)-2-fluoro-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-enyl] benzoate

C21H28FIO4 — CID 89416736

IUPAC[(E)-2-fluoro-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-enyl] benzoate
SMILESCC(C)C/C=C(/F)C(OC(=O)c1ccccc1)[C@H]1OC(C)(C)O[C@H]1CCI
InChIInChI=1S/C21H28FIO4/c1-14(2)10-11-16(22)18(25-20(24)15-8-6-5-7-9-15)19-17(12-13-23)26-21(3,4)27-19/h5-9,11,14,17-19H,10,12-13H2,1-4H3/b16-11+/t17-,18?,19-/m0/s1
InChIKeyRPMDCBTWPOMHPP-YLEOSINDSA-N
MW490.35 g/mol
LogP5.46
Rot. Bonds8

About [(E)-2-fluoro-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-enyl] benzoate

[(E)-2-fluoro-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-enyl] benzoate (PubChem CID 89416736) has the molecular formula C21H28FIO4 and a molecular weight of 490.35 g/mol. Its IUPAC name is [(E)-2-fluoro-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-enyl] benzoate.

Molecular Properties

Compound Name[(E)-2-fluoro-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-enyl] benzoate
PubChem CID89416736
Molecular FormulaC21H28FIO4
Molecular Weight490.35 g/mol
Exact Mass490.10
IUPAC Name[(E)-2-fluoro-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-enyl] benzoate
SMILESCC(C)C/C=C(/F)C(OC(=O)c1ccccc1)[C@H]1OC(C)(C)O[C@H]1CCI
InChIInChI=1S/C21H28FIO4/c1-14(2)10-11-16(22)18(25-20(24)15-8-6-5-7-9-15)19-17(12-13-23)26-21(3,4)27-19/h5-9,11,14,17-19H,10,12-13H2,1-4H3/b16-11+/t17-,18?,19-/m0/s1
InChIKeyRPMDCBTWPOMHPP-YLEOSINDSA-N
XLogP5.46
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.35
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-fluoro-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-enyl] benzoate?
The IUPAC name of [(E)-2-fluoro-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-enyl] benzoate (CID 89416736) is [(E)-2-fluoro-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-enyl] benzoate.
What is the SMILES notation for [(E)-2-fluoro-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-enyl] benzoate?
The canonical SMILES for [(E)-2-fluoro-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-enyl] benzoate is CC(C)C/C=C(/F)C(OC(=O)c1ccccc1)[C@H]1OC(C)(C)O[C@H]1CCI.
What is the InChIKey of [(E)-2-fluoro-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-enyl] benzoate?
The InChIKey is RPMDCBTWPOMHPP-YLEOSINDSA-N. The full InChI is InChI=1S/C21H28FIO4/c1-14(2)10-11-16(22)18(25-20(24)15-8-6-5-7-9-15)19-17(12-13-23)26-21(3,4)27-19/h5-9,11,14,17-19H,10,12-13H2,1-4H3/b16-11+/t17-,18?,19-/m0/s1.
What are the key properties of [(E)-2-fluoro-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-enyl] benzoate?
[(E)-2-fluoro-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-enyl] benzoate has a molecular weight of 490.35 g/mol, XLogP of 5.46, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-fluoro-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-enyl] benzoate is sourced from PubChem (CID 89416736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).