3-(4-fluorophenyl)-7-iodophosphanyloxy-2-(4-methylphenyl)-2,3-dihydrochromen-4-one

C22H17FIO3P — CID 129160534

IUPAC3-(4-fluorophenyl)-7-iodophosphanyloxy-2-(4-methylphenyl)-2,3-dihydrochromen-4-one
SMILESCc1ccc(C2Oc3cc(OPI)ccc3C(=O)C2c2ccc(F)cc2)cc1
InChIInChI=1S/C22H17FIO3P/c1-13-2-4-15(5-3-13)22-20(14-6-8-16(23)9-7-14)21(25)18-11-10-17(27-28-24)12-19(18)26-22/h2-12,20,22,28H,1H3
InChIKeyNVLCHSYQWTZYBG-UHFFFAOYSA-N
MW506.25 g/mol
LogP6.56
Rot. Bonds4

About 3-(4-fluorophenyl)-7-iodophosphanyloxy-2-(4-methylphenyl)-2,3-dihydrochromen-4-one

3-(4-fluorophenyl)-7-iodophosphanyloxy-2-(4-methylphenyl)-2,3-dihydrochromen-4-one (PubChem CID 129160534) has the molecular formula C22H17FIO3P and a molecular weight of 506.25 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-7-iodophosphanyloxy-2-(4-methylphenyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-7-iodophosphanyloxy-2-(4-methylphenyl)-2,3-dihydrochromen-4-one
PubChem CID129160534
Molecular FormulaC22H17FIO3P
Molecular Weight506.25 g/mol
Exact Mass505.99
IUPAC Name3-(4-fluorophenyl)-7-iodophosphanyloxy-2-(4-methylphenyl)-2,3-dihydrochromen-4-one
SMILESCc1ccc(C2Oc3cc(OPI)ccc3C(=O)C2c2ccc(F)cc2)cc1
InChIInChI=1S/C22H17FIO3P/c1-13-2-4-15(5-3-13)22-20(14-6-8-16(23)9-7-14)21(25)18-11-10-17(27-28-24)12-19(18)26-22/h2-12,20,22,28H,1H3
InChIKeyNVLCHSYQWTZYBG-UHFFFAOYSA-N
XLogP6.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.25
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-7-iodophosphanyloxy-2-(4-methylphenyl)-2,3-dihydrochromen-4-one?
The IUPAC name of 3-(4-fluorophenyl)-7-iodophosphanyloxy-2-(4-methylphenyl)-2,3-dihydrochromen-4-one (CID 129160534) is 3-(4-fluorophenyl)-7-iodophosphanyloxy-2-(4-methylphenyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for 3-(4-fluorophenyl)-7-iodophosphanyloxy-2-(4-methylphenyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for 3-(4-fluorophenyl)-7-iodophosphanyloxy-2-(4-methylphenyl)-2,3-dihydrochromen-4-one is Cc1ccc(C2Oc3cc(OPI)ccc3C(=O)C2c2ccc(F)cc2)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-7-iodophosphanyloxy-2-(4-methylphenyl)-2,3-dihydrochromen-4-one?
The InChIKey is NVLCHSYQWTZYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FIO3P/c1-13-2-4-15(5-3-13)22-20(14-6-8-16(23)9-7-14)21(25)18-11-10-17(27-28-24)12-19(18)26-22/h2-12,20,22,28H,1H3.
What are the key properties of 3-(4-fluorophenyl)-7-iodophosphanyloxy-2-(4-methylphenyl)-2,3-dihydrochromen-4-one?
3-(4-fluorophenyl)-7-iodophosphanyloxy-2-(4-methylphenyl)-2,3-dihydrochromen-4-one has a molecular weight of 506.25 g/mol, XLogP of 6.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-7-iodophosphanyloxy-2-(4-methylphenyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 129160534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).