3-[(2-chloro-4-fluorophenyl)methyl]-6-iodo-3H-indene-1,2-dione

C16H9ClFIO2 — CID 154732720

IUPAC3-[(2-chloro-4-fluorophenyl)methyl]-6-iodo-3H-indene-1,2-dione
SMILESO=C1C(=O)C(Cc2ccc(F)cc2Cl)c2ccc(I)cc21
InChIInChI=1S/C16H9ClFIO2/c17-14-6-9(18)2-1-8(14)5-12-11-4-3-10(19)7-13(11)16(21)15(12)20/h1-4,6-7,12H,5H2
InChIKeyIMOXDUVJGQIFEW-UHFFFAOYSA-N
MW414.60 g/mol
LogP4.18
Rot. Bonds2

About 3-[(2-chloro-4-fluorophenyl)methyl]-6-iodo-3H-indene-1,2-dione

3-[(2-chloro-4-fluorophenyl)methyl]-6-iodo-3H-indene-1,2-dione (PubChem CID 154732720) has the molecular formula C16H9ClFIO2 and a molecular weight of 414.60 g/mol. Its IUPAC name is 3-[(2-chloro-4-fluorophenyl)methyl]-6-iodo-3H-indene-1,2-dione.

Molecular Properties

Compound Name3-[(2-chloro-4-fluorophenyl)methyl]-6-iodo-3H-indene-1,2-dione
PubChem CID154732720
Molecular FormulaC16H9ClFIO2
Molecular Weight414.60 g/mol
Exact Mass413.93
IUPAC Name3-[(2-chloro-4-fluorophenyl)methyl]-6-iodo-3H-indene-1,2-dione
SMILESO=C1C(=O)C(Cc2ccc(F)cc2Cl)c2ccc(I)cc21
InChIInChI=1S/C16H9ClFIO2/c17-14-6-9(18)2-1-8(14)5-12-11-4-3-10(19)7-13(11)16(21)15(12)20/h1-4,6-7,12H,5H2
InChIKeyIMOXDUVJGQIFEW-UHFFFAOYSA-N
XLogP4.18
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.60
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-fluorophenyl)methyl]-6-iodo-3H-indene-1,2-dione?
The IUPAC name of 3-[(2-chloro-4-fluorophenyl)methyl]-6-iodo-3H-indene-1,2-dione (CID 154732720) is 3-[(2-chloro-4-fluorophenyl)methyl]-6-iodo-3H-indene-1,2-dione.
What is the SMILES notation for 3-[(2-chloro-4-fluorophenyl)methyl]-6-iodo-3H-indene-1,2-dione?
The canonical SMILES for 3-[(2-chloro-4-fluorophenyl)methyl]-6-iodo-3H-indene-1,2-dione is O=C1C(=O)C(Cc2ccc(F)cc2Cl)c2ccc(I)cc21.
What is the InChIKey of 3-[(2-chloro-4-fluorophenyl)methyl]-6-iodo-3H-indene-1,2-dione?
The InChIKey is IMOXDUVJGQIFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClFIO2/c17-14-6-9(18)2-1-8(14)5-12-11-4-3-10(19)7-13(11)16(21)15(12)20/h1-4,6-7,12H,5H2.
What are the key properties of 3-[(2-chloro-4-fluorophenyl)methyl]-6-iodo-3H-indene-1,2-dione?
3-[(2-chloro-4-fluorophenyl)methyl]-6-iodo-3H-indene-1,2-dione has a molecular weight of 414.60 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-fluorophenyl)methyl]-6-iodo-3H-indene-1,2-dione is sourced from PubChem (CID 154732720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).