5-bis(4-methylphenyl)phosphoryl-4-bromo-2,2-difluoro-7-phenoxy-1,3-benzodioxole

C27H20BrF2O4P — CID 58839332

IUPAC5-bis(4-methylphenyl)phosphoryl-4-bromo-2,2-difluoro-7-phenoxy-1,3-benzodioxole
SMILESCc1ccc(P(=O)(c2ccc(C)cc2)c2cc(Oc3ccccc3)c3c(c2Br)OC(F)(F)O3)cc1
InChIInChI=1S/C27H20BrF2O4P/c1-17-8-12-20(13-9-17)35(31,21-14-10-18(2)11-15-21)23-16-22(32-19-6-4-3-5-7-19)25-26(24(23)28)34-27(29,30)33-25/h3-16H,1-2H3
InChIKeyQDWDMMRLVDXVKO-UHFFFAOYSA-N
MW557.33 g/mol
LogP6.82
Rot. Bonds5

About 5-bis(4-methylphenyl)phosphoryl-4-bromo-2,2-difluoro-7-phenoxy-1,3-benzodioxole

5-bis(4-methylphenyl)phosphoryl-4-bromo-2,2-difluoro-7-phenoxy-1,3-benzodioxole (PubChem CID 58839332) has the molecular formula C27H20BrF2O4P and a molecular weight of 557.33 g/mol. Its IUPAC name is 5-bis(4-methylphenyl)phosphoryl-4-bromo-2,2-difluoro-7-phenoxy-1,3-benzodioxole.

Molecular Properties

Compound Name5-bis(4-methylphenyl)phosphoryl-4-bromo-2,2-difluoro-7-phenoxy-1,3-benzodioxole
PubChem CID58839332
Molecular FormulaC27H20BrF2O4P
Molecular Weight557.33 g/mol
Exact Mass556.03
IUPAC Name5-bis(4-methylphenyl)phosphoryl-4-bromo-2,2-difluoro-7-phenoxy-1,3-benzodioxole
SMILESCc1ccc(P(=O)(c2ccc(C)cc2)c2cc(Oc3ccccc3)c3c(c2Br)OC(F)(F)O3)cc1
InChIInChI=1S/C27H20BrF2O4P/c1-17-8-12-20(13-9-17)35(31,21-14-10-18(2)11-15-21)23-16-22(32-19-6-4-3-5-7-19)25-26(24(23)28)34-27(29,30)33-25/h3-16H,1-2H3
InChIKeyQDWDMMRLVDXVKO-UHFFFAOYSA-N
XLogP6.82
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.33
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-5-diphenylphosphoryl-2,2-difluoro-7-methyl-1,3-benzodioxole
CID 58839258
4-bromo-5-diphenylphosphoryl-2,2-difluoro-7-methyl-1,3-benzodioxole;4-bromo-5-diphenylphosphoryl-7-ethoxy-2,2-difluoro-1,3-benzodioxole
CID 90948588
5-diphenylphosphoryl-4-iodo-2,2-dimethyl-7-phenoxy-1,3-benzodioxole
CID 58839346
(2,2-difluoro-4-iodo-7-methoxy-1,3-benzodioxol-5-yl)-bis(3,5-dimethylphenyl)phosphane;bis((2,2-difluoro-4-iodo-7-methoxy-1,3-benzodioxol-5-yl)-bis(4-methoxy-3,5-dimethylphenyl)phosphane);(2,2-difluoro-4-iodo-7-methoxy-1,3-benzodioxol-5-yl)-bis(4-methylphenyl)phosphane;5-diphenylphosphoryl-2,2-difluoro-4-iodo-7-methyl-1,3-benzodioxole;5-diphenylphosphoryl-2,2-difluoro-4-iodo-7-phenoxy-1,3-benzodioxole
CID 158205988
5-diphenylphosphoryl-4-iodo-2,2-dimethyl-7-phenoxy-1,3-benzodioxole;bis(5-diphenylphosphoryl-4-iodo-2,2,7-trimethyl-1,3-benzodioxole)
CID 90859361
(2,2-difluoro-4-iodo-7-phenoxy-1,3-benzodioxol-5-yl)-bis(4-methylphenyl)phosphane
CID 58839256
1-diphenylphosphoryl-2,4-bis(4-methylphenoxy)benzene
CID 20750497
6-bis(4-methylphenyl)phosphoryl-2,2-difluoro-4-methyl-1,3-benzodioxole
CID 58839252
5-bis(3,5-dimethylphenyl)phosphoryl-4-chloro-7-methyl-1,3-benzodioxole;5-bis(3,5-dimethylphenyl)phosphoryl-4-chloro-7-phenoxy-1,3-benzodioxole;bis(5-bis(4-methoxy-3,5-dimethylphenyl)phosphoryl-4-chloro-7-methyl-1,3-benzodioxole);5-bis(4-methylphenyl)phosphoryl-4-chloro-7-phenoxy-1,3-benzodioxole
CID 159817951
1,2-bis[bis(4-methylphenyl)phosphoryl]benzene
CID 139462616
1-(4-diphenylphosphorylphenyl)-4-methylbenzene
CID 11233983
chlorophosphonic acid;1-methyl-4-phenoxybenzene
CID 88791217

Frequently Asked Questions

What is the IUPAC name of 5-bis(4-methylphenyl)phosphoryl-4-bromo-2,2-difluoro-7-phenoxy-1,3-benzodioxole?
The IUPAC name of 5-bis(4-methylphenyl)phosphoryl-4-bromo-2,2-difluoro-7-phenoxy-1,3-benzodioxole (CID 58839332) is 5-bis(4-methylphenyl)phosphoryl-4-bromo-2,2-difluoro-7-phenoxy-1,3-benzodioxole.
What is the SMILES notation for 5-bis(4-methylphenyl)phosphoryl-4-bromo-2,2-difluoro-7-phenoxy-1,3-benzodioxole?
The canonical SMILES for 5-bis(4-methylphenyl)phosphoryl-4-bromo-2,2-difluoro-7-phenoxy-1,3-benzodioxole is Cc1ccc(P(=O)(c2ccc(C)cc2)c2cc(Oc3ccccc3)c3c(c2Br)OC(F)(F)O3)cc1.
What is the InChIKey of 5-bis(4-methylphenyl)phosphoryl-4-bromo-2,2-difluoro-7-phenoxy-1,3-benzodioxole?
The InChIKey is QDWDMMRLVDXVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BrF2O4P/c1-17-8-12-20(13-9-17)35(31,21-14-10-18(2)11-15-21)23-16-22(32-19-6-4-3-5-7-19)25-26(24(23)28)34-27(29,30)33-25/h3-16H,1-2H3.
What are the key properties of 5-bis(4-methylphenyl)phosphoryl-4-bromo-2,2-difluoro-7-phenoxy-1,3-benzodioxole?
5-bis(4-methylphenyl)phosphoryl-4-bromo-2,2-difluoro-7-phenoxy-1,3-benzodioxole has a molecular weight of 557.33 g/mol, XLogP of 6.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bis(4-methylphenyl)phosphoryl-4-bromo-2,2-difluoro-7-phenoxy-1,3-benzodioxole is sourced from PubChem (CID 58839332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).