6-bis(4-methylphenyl)phosphoryl-2,2-difluoro-4-methyl-1,3-benzodioxole

C22H19F2O3P — CID 58839252

IUPAC6-bis(4-methylphenyl)phosphoryl-2,2-difluoro-4-methyl-1,3-benzodioxole
SMILESCc1ccc(P(=O)(c2ccc(C)cc2)c2cc(C)c3c(c2)OC(F)(F)O3)cc1
InChIInChI=1S/C22H19F2O3P/c1-14-4-8-17(9-5-14)28(25,18-10-6-15(2)7-11-18)19-12-16(3)21-20(13-19)26-22(23,24)27-21/h4-13H,1-3H3
InChIKeyVUXQYYUMFLFXBQ-UHFFFAOYSA-N
MW400.36 g/mol
LogP4.57
Rot. Bonds3

About 6-bis(4-methylphenyl)phosphoryl-2,2-difluoro-4-methyl-1,3-benzodioxole

6-bis(4-methylphenyl)phosphoryl-2,2-difluoro-4-methyl-1,3-benzodioxole (PubChem CID 58839252) has the molecular formula C22H19F2O3P and a molecular weight of 400.36 g/mol. Its IUPAC name is 6-bis(4-methylphenyl)phosphoryl-2,2-difluoro-4-methyl-1,3-benzodioxole.

Molecular Properties

Compound Name6-bis(4-methylphenyl)phosphoryl-2,2-difluoro-4-methyl-1,3-benzodioxole
PubChem CID58839252
Molecular FormulaC22H19F2O3P
Molecular Weight400.36 g/mol
Exact Mass400.10
IUPAC Name6-bis(4-methylphenyl)phosphoryl-2,2-difluoro-4-methyl-1,3-benzodioxole
SMILESCc1ccc(P(=O)(c2ccc(C)cc2)c2cc(C)c3c(c2)OC(F)(F)O3)cc1
InChIInChI=1S/C22H19F2O3P/c1-14-4-8-17(9-5-14)28(25,18-10-6-15(2)7-11-18)19-12-16(3)21-20(13-19)26-22(23,24)27-21/h4-13H,1-3H3
InChIKeyVUXQYYUMFLFXBQ-UHFFFAOYSA-N
XLogP4.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bis(4-methylphenyl)phosphoryl-2,2-difluoro-4-methyl-1,3-benzodioxole?
The IUPAC name of 6-bis(4-methylphenyl)phosphoryl-2,2-difluoro-4-methyl-1,3-benzodioxole (CID 58839252) is 6-bis(4-methylphenyl)phosphoryl-2,2-difluoro-4-methyl-1,3-benzodioxole.
What is the SMILES notation for 6-bis(4-methylphenyl)phosphoryl-2,2-difluoro-4-methyl-1,3-benzodioxole?
The canonical SMILES for 6-bis(4-methylphenyl)phosphoryl-2,2-difluoro-4-methyl-1,3-benzodioxole is Cc1ccc(P(=O)(c2ccc(C)cc2)c2cc(C)c3c(c2)OC(F)(F)O3)cc1.
What is the InChIKey of 6-bis(4-methylphenyl)phosphoryl-2,2-difluoro-4-methyl-1,3-benzodioxole?
The InChIKey is VUXQYYUMFLFXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2O3P/c1-14-4-8-17(9-5-14)28(25,18-10-6-15(2)7-11-18)19-12-16(3)21-20(13-19)26-22(23,24)27-21/h4-13H,1-3H3.
What are the key properties of 6-bis(4-methylphenyl)phosphoryl-2,2-difluoro-4-methyl-1,3-benzodioxole?
6-bis(4-methylphenyl)phosphoryl-2,2-difluoro-4-methyl-1,3-benzodioxole has a molecular weight of 400.36 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bis(4-methylphenyl)phosphoryl-2,2-difluoro-4-methyl-1,3-benzodioxole is sourced from PubChem (CID 58839252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).