(2,2-difluoro-4-iodo-7-phenoxy-1,3-benzodioxol-5-yl)-bis(4-methylphenyl)phosphane

C27H20F2IO3P — CID 58839256

IUPAC(2,2-difluoro-4-iodo-7-phenoxy-1,3-benzodioxol-5-yl)-bis(4-methylphenyl)phosphane
SMILESCc1ccc(P(c2ccc(C)cc2)c2cc(Oc3ccccc3)c3c(c2I)OC(F)(F)O3)cc1
InChIInChI=1S/C27H20F2IO3P/c1-17-8-12-20(13-9-17)34(21-14-10-18(2)11-15-21)23-16-22(31-19-6-4-3-5-7-19)25-26(24(23)30)33-27(28,29)32-25/h3-16H,1-2H3
InChIKeySVLLEAITIVPNGE-UHFFFAOYSA-N
MW588.33 g/mol
LogP6.78
Rot. Bonds5

About (2,2-difluoro-4-iodo-7-phenoxy-1,3-benzodioxol-5-yl)-bis(4-methylphenyl)phosphane

(2,2-difluoro-4-iodo-7-phenoxy-1,3-benzodioxol-5-yl)-bis(4-methylphenyl)phosphane (PubChem CID 58839256) has the molecular formula C27H20F2IO3P and a molecular weight of 588.33 g/mol. Its IUPAC name is (2,2-difluoro-4-iodo-7-phenoxy-1,3-benzodioxol-5-yl)-bis(4-methylphenyl)phosphane.

Molecular Properties

Compound Name(2,2-difluoro-4-iodo-7-phenoxy-1,3-benzodioxol-5-yl)-bis(4-methylphenyl)phosphane
PubChem CID58839256
Molecular FormulaC27H20F2IO3P
Molecular Weight588.33 g/mol
Exact Mass588.02
IUPAC Name(2,2-difluoro-4-iodo-7-phenoxy-1,3-benzodioxol-5-yl)-bis(4-methylphenyl)phosphane
SMILESCc1ccc(P(c2ccc(C)cc2)c2cc(Oc3ccccc3)c3c(c2I)OC(F)(F)O3)cc1
InChIInChI=1S/C27H20F2IO3P/c1-17-8-12-20(13-9-17)34(21-14-10-18(2)11-15-21)23-16-22(31-19-6-4-3-5-7-19)25-26(24(23)30)33-27(28,29)32-25/h3-16H,1-2H3
InChIKeySVLLEAITIVPNGE-UHFFFAOYSA-N
XLogP6.78
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.33
LogP ≤ 56.78
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'}

Analyze (2,2-difluoro-4-iodo-7-phenoxy-1,3-benzodioxol-5-yl)-bis(4-methylphenyl)phosphane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,2-difluoro-4-iodo-7-phenoxy-1,3-benzodioxol-5-yl)-bis(4-methylphenyl)phosphane?
The IUPAC name of (2,2-difluoro-4-iodo-7-phenoxy-1,3-benzodioxol-5-yl)-bis(4-methylphenyl)phosphane (CID 58839256) is (2,2-difluoro-4-iodo-7-phenoxy-1,3-benzodioxol-5-yl)-bis(4-methylphenyl)phosphane.
What is the SMILES notation for (2,2-difluoro-4-iodo-7-phenoxy-1,3-benzodioxol-5-yl)-bis(4-methylphenyl)phosphane?
The canonical SMILES for (2,2-difluoro-4-iodo-7-phenoxy-1,3-benzodioxol-5-yl)-bis(4-methylphenyl)phosphane is Cc1ccc(P(c2ccc(C)cc2)c2cc(Oc3ccccc3)c3c(c2I)OC(F)(F)O3)cc1.
What is the InChIKey of (2,2-difluoro-4-iodo-7-phenoxy-1,3-benzodioxol-5-yl)-bis(4-methylphenyl)phosphane?
The InChIKey is SVLLEAITIVPNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2IO3P/c1-17-8-12-20(13-9-17)34(21-14-10-18(2)11-15-21)23-16-22(31-19-6-4-3-5-7-19)25-26(24(23)30)33-27(28,29)32-25/h3-16H,1-2H3.
What are the key properties of (2,2-difluoro-4-iodo-7-phenoxy-1,3-benzodioxol-5-yl)-bis(4-methylphenyl)phosphane?
(2,2-difluoro-4-iodo-7-phenoxy-1,3-benzodioxol-5-yl)-bis(4-methylphenyl)phosphane has a molecular weight of 588.33 g/mol, XLogP of 6.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluoro-4-iodo-7-phenoxy-1,3-benzodioxol-5-yl)-bis(4-methylphenyl)phosphane is sourced from PubChem (CID 58839256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).