4,8-ditert-butyl-6-fluoro-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine

C22H28FO4P — CID 20801969

IUPAC4,8-ditert-butyl-6-fluoro-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine
SMILESCOc1cc(C(C)(C)C)c2op(F)oc3c(C(C)(C)C)cc(OC)cc3c2c1
InChIInChI=1S/C22H28FO4P/c1-21(2,3)17-11-13(24-7)9-15-16-10-14(25-8)12-18(22(4,5)6)20(16)27-28(23)26-19(15)17/h9-12H,1-8H3
InChIKeyNPAWSPIMYPBEPV-UHFFFAOYSA-N
MW406.43 g/mol
LogP7.63
Rot. Bonds2

About 4,8-ditert-butyl-6-fluoro-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine

4,8-ditert-butyl-6-fluoro-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine (PubChem CID 20801969) has the molecular formula C22H28FO4P and a molecular weight of 406.43 g/mol. Its IUPAC name is 4,8-ditert-butyl-6-fluoro-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine.

Molecular Properties

Compound Name4,8-ditert-butyl-6-fluoro-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine
PubChem CID20801969
Molecular FormulaC22H28FO4P
Molecular Weight406.43 g/mol
Exact Mass406.17
IUPAC Name4,8-ditert-butyl-6-fluoro-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine
SMILESCOc1cc(C(C)(C)C)c2op(F)oc3c(C(C)(C)C)cc(OC)cc3c2c1
InChIInChI=1S/C22H28FO4P/c1-21(2,3)17-11-13(24-7)9-15-16-10-14(25-8)12-18(22(4,5)6)20(16)27-28(23)26-19(15)17/h9-12H,1-8H3
InChIKeyNPAWSPIMYPBEPV-UHFFFAOYSA-N
XLogP7.63
TPSA44.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.43
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6,6'-[[3,3'-Bis(1,1-dimethylethyl)-5,5'-dimethoxy[1,1'-biphenyl]-2,2'-diyl]bis(oxy)]bis[dibenzo[d,f][1,3,2]dioxaphosphepin]
CID 10865829
6,6'-[(2R,4R)-2,4-Pentanediylbis(oxy)]bis[2,10-dimethoxy-4,8-bis(2-methyl-2-propanyl)dibenzo[d,f][1,3,2]dioxaphosphepine]
CID 11029302
[2-Tert-butyl-6-[3-tert-butyl-2-(4,8-ditert-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-methoxyphenyl]-4-methoxyphenyl] diphenyl phosphite
CID 11062032
4,8-Di-tert-butyl-6-chloro-2,10-dimethoxydibenzo[d,f][1,3,2]dioxaphosphepine
CID 12983931
[2-Tert-butyl-6-[3-tert-butyl-2-(4,8-ditert-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-methoxyphenyl]-4-methoxyphenyl] bis(4-nonylphenyl) phosphite
CID 22944100
6-[2-[2-(2,10-Difluorobenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-methoxy-3,6-dimethylphenyl]-4-methoxy-3,6-dimethylphenoxy]-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine
CID 59931141
4,8-Ditert-butyl-6-[2-[3,5-dimethyl-2-(2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]-4,6-dimethylphenoxy]-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine
CID 117937200
6-[6-Tert-butyl-2-[3-tert-butyl-2-(2,10-difluorobenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-methoxy-6-methylphenyl]-4-methoxy-3-methylphenoxy]-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine
CID 140414085
[6-Tert-butyl-2-[5-tert-butyl-3-methoxy-2-methyl-6-(2,4,8,10-tetratert-butyl-1,11-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]-4-methoxy-3-methylphenoxy]-(4-fluorophenyl)phosphane
CID 140512539
4,8-dibutyl-6-[(2S)-3-[(2R,5R)-2,5-diphenylphospholan-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine
CID 162740198
4,8-ditert-butyl-6-[(2R)-3-[(2R,5R)-2,5-diphenylphospholan-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine
CID 162740209
4,8-ditert-butyl-6-[3-[(2R,5R)-2,5-diphenylphospholan-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine
CID 169738236

Frequently Asked Questions

What is the IUPAC name of 4,8-ditert-butyl-6-fluoro-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine?
The IUPAC name of 4,8-ditert-butyl-6-fluoro-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine (CID 20801969) is 4,8-ditert-butyl-6-fluoro-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine.
What is the SMILES notation for 4,8-ditert-butyl-6-fluoro-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine?
The canonical SMILES for 4,8-ditert-butyl-6-fluoro-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine is COc1cc(C(C)(C)C)c2op(F)oc3c(C(C)(C)C)cc(OC)cc3c2c1.
What is the InChIKey of 4,8-ditert-butyl-6-fluoro-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine?
The InChIKey is NPAWSPIMYPBEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FO4P/c1-21(2,3)17-11-13(24-7)9-15-16-10-14(25-8)12-18(22(4,5)6)20(16)27-28(23)26-19(15)17/h9-12H,1-8H3.
What are the key properties of 4,8-ditert-butyl-6-fluoro-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine?
4,8-ditert-butyl-6-fluoro-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine has a molecular weight of 406.43 g/mol, XLogP of 7.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-ditert-butyl-6-fluoro-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine is sourced from PubChem (CID 20801969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).