2-(3-fluoro-4-iodophenyl)iodanuidyl-5-(6-methyloxan-3-yl)iodanuidyl-3,6-dihydro-2H-pyran

C17H20FI3O2-2 — CID 163973603

IUPAC2-(3-fluoro-4-iodophenyl)iodanuidyl-5-(6-methyloxan-3-yl)iodanuidyl-3,6-dihydro-2H-pyran
SMILESCC1CCC([I-]C2=CCC([I-]c3ccc(I)c(F)c3)OC2)CO1
InChIInChI=1S/C17H20FI3O2/c1-11-2-3-13(9-22-11)20-14-5-7-17(23-10-14)21-12-4-6-16(19)15(18)8-12/h4-6,8,11,13,17H,2-3,7,9-10H2,1H3/q-2
InChIKeyWLEWVSQPKNFOIZ-UHFFFAOYSA-N
MW656.05 g/mol
LogP-2.02
Rot. Bonds4

About 2-(3-fluoro-4-iodophenyl)iodanuidyl-5-(6-methyloxan-3-yl)iodanuidyl-3,6-dihydro-2H-pyran

2-(3-fluoro-4-iodophenyl)iodanuidyl-5-(6-methyloxan-3-yl)iodanuidyl-3,6-dihydro-2H-pyran (PubChem CID 163973603) has the molecular formula C17H20FI3O2-2 and a molecular weight of 656.05 g/mol. Its IUPAC name is 2-(3-fluoro-4-iodophenyl)iodanuidyl-5-(6-methyloxan-3-yl)iodanuidyl-3,6-dihydro-2H-pyran.

Molecular Properties

Compound Name2-(3-fluoro-4-iodophenyl)iodanuidyl-5-(6-methyloxan-3-yl)iodanuidyl-3,6-dihydro-2H-pyran
PubChem CID163973603
Molecular FormulaC17H20FI3O2-2
Molecular Weight656.05 g/mol
Exact Mass655.86
IUPAC Name2-(3-fluoro-4-iodophenyl)iodanuidyl-5-(6-methyloxan-3-yl)iodanuidyl-3,6-dihydro-2H-pyran
SMILESCC1CCC([I-]C2=CCC([I-]c3ccc(I)c(F)c3)OC2)CO1
InChIInChI=1S/C17H20FI3O2/c1-11-2-3-13(9-22-11)20-14-5-7-17(23-10-14)21-12-4-6-16(19)15(18)8-12/h4-6,8,11,13,17H,2-3,7,9-10H2,1H3/q-2
InChIKeyWLEWVSQPKNFOIZ-UHFFFAOYSA-N
XLogP-2.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.05
LogP ≤ 5-2.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-iodophenyl)iodanuidyl-5-(6-methyloxan-3-yl)iodanuidyl-3,6-dihydro-2H-pyran?
The IUPAC name of 2-(3-fluoro-4-iodophenyl)iodanuidyl-5-(6-methyloxan-3-yl)iodanuidyl-3,6-dihydro-2H-pyran (CID 163973603) is 2-(3-fluoro-4-iodophenyl)iodanuidyl-5-(6-methyloxan-3-yl)iodanuidyl-3,6-dihydro-2H-pyran.
What is the SMILES notation for 2-(3-fluoro-4-iodophenyl)iodanuidyl-5-(6-methyloxan-3-yl)iodanuidyl-3,6-dihydro-2H-pyran?
The canonical SMILES for 2-(3-fluoro-4-iodophenyl)iodanuidyl-5-(6-methyloxan-3-yl)iodanuidyl-3,6-dihydro-2H-pyran is CC1CCC([I-]C2=CCC([I-]c3ccc(I)c(F)c3)OC2)CO1.
What is the InChIKey of 2-(3-fluoro-4-iodophenyl)iodanuidyl-5-(6-methyloxan-3-yl)iodanuidyl-3,6-dihydro-2H-pyran?
The InChIKey is WLEWVSQPKNFOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FI3O2/c1-11-2-3-13(9-22-11)20-14-5-7-17(23-10-14)21-12-4-6-16(19)15(18)8-12/h4-6,8,11,13,17H,2-3,7,9-10H2,1H3/q-2.
What are the key properties of 2-(3-fluoro-4-iodophenyl)iodanuidyl-5-(6-methyloxan-3-yl)iodanuidyl-3,6-dihydro-2H-pyran?
2-(3-fluoro-4-iodophenyl)iodanuidyl-5-(6-methyloxan-3-yl)iodanuidyl-3,6-dihydro-2H-pyran has a molecular weight of 656.05 g/mol, XLogP of -2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-iodophenyl)iodanuidyl-5-(6-methyloxan-3-yl)iodanuidyl-3,6-dihydro-2H-pyran is sourced from PubChem (CID 163973603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).