6-(2-tert-butyl-4-methylphenoxy)benzo[d][1,3,2]benzodioxaphosphepine

C23H23O3P — CID 14637270

IUPAC6-(2-tert-butyl-4-methylphenoxy)benzo[d][1,3,2]benzodioxaphosphepine
SMILESCc1ccc(Op2oc3ccccc3c3ccccc3o2)c(C(C)(C)C)c1
InChIInChI=1S/C23H23O3P/c1-16-13-14-22(19(15-16)23(2,3)4)26-27-24-20-11-7-5-9-17(20)18-10-6-8-12-21(18)25-27/h5-15H,1-4H3
InChIKeyPHZXLCJXBDLIDT-UHFFFAOYSA-N
MW378.41 g/mol
LogP7.74
Rot. Bonds2

About 6-(2-tert-butyl-4-methylphenoxy)benzo[d][1,3,2]benzodioxaphosphepine

6-(2-tert-butyl-4-methylphenoxy)benzo[d][1,3,2]benzodioxaphosphepine (PubChem CID 14637270) has the molecular formula C23H23O3P and a molecular weight of 378.41 g/mol. Its IUPAC name is 6-(2-tert-butyl-4-methylphenoxy)benzo[d][1,3,2]benzodioxaphosphepine.

Molecular Properties

Compound Name6-(2-tert-butyl-4-methylphenoxy)benzo[d][1,3,2]benzodioxaphosphepine
PubChem CID14637270
Molecular FormulaC23H23O3P
Molecular Weight378.41 g/mol
Exact Mass378.14
IUPAC Name6-(2-tert-butyl-4-methylphenoxy)benzo[d][1,3,2]benzodioxaphosphepine
SMILESCc1ccc(Op2oc3ccccc3c3ccccc3o2)c(C(C)(C)C)c1
InChIInChI=1S/C23H23O3P/c1-16-13-14-22(19(15-16)23(2,3)4)26-27-24-20-11-7-5-9-17(20)18-10-6-8-12-21(18)25-27/h5-15H,1-4H3
InChIKeyPHZXLCJXBDLIDT-UHFFFAOYSA-N
XLogP7.74
TPSA35.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.41
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-(2-tert-butyl-4-methoxyphenoxy)benzo[d][1,3,2]benzodioxaphosphepine
CID 11069264
tert-butyl 2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-5-methylbenzoate
CID 142046060
6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-3-tert-butyl-5-methoxyphenyl)-6-tert-butyl-4-methoxyphenoxy]benzo[d][1,3,2]benzodioxaphosphepine;6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-3,5-ditert-butylphenyl)-4,6-ditert-butylphenoxy]benzo[d][1,3,2]benzodioxaphosphepine
CID 158305230
6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-5-butan-2-yl-3-tert-butylphenyl)-4-butan-2-yl-6-tert-butylphenoxy]benzo[d][1,3,2]benzodioxaphosphepine
CID 58444055
6-naphthalen-1-yloxybenzo[d][1,3,2]benzodioxaphosphepine
CID 14637273
6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-5-methoxy-3-methylphenyl)-4-methoxy-6-methylphenoxy]benzo[d][1,3,2]benzodioxaphosphepine;(2,4-dimethylphenoxy)-[2-(2,4-dimethylphenoxy)phosphanyloxyethoxy]phosphane
CID 91457715
2-tert-butyl-1-methoxy-4-methylbenzene;1,3-ditert-butyl-2-methoxybenzene
CID 143390166
4,8-ditert-butyl-6-[2-[2-(4,8-ditert-butyl-1,2,10-trimethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]phenoxy]-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepine
CID 102435583
[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxyphenyl)phenyl] tert-butyl carbonate;tert-butyl [2-[2-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]phenyl] carbonate;tert-butyl [2-[2-(2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]phenyl] carbonate
CID 159395431
6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-6-bromo-3,5-dimethylphenyl)-3-bromo-4,6-dimethylphenoxy]benzo[d][1,3,2]benzodioxaphosphepine
CID 59931122
13-[1-[3-tert-butyl-2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)naphthalen-1-yl]sulfanylnaphthalen-2-yl]oxy-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 140503601
4,8-ditert-butyl-6-[4-(4,8-ditert-butyl-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenoxy]-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepine
CID 21130889

Frequently Asked Questions

What is the IUPAC name of 6-(2-tert-butyl-4-methylphenoxy)benzo[d][1,3,2]benzodioxaphosphepine?
The IUPAC name of 6-(2-tert-butyl-4-methylphenoxy)benzo[d][1,3,2]benzodioxaphosphepine (CID 14637270) is 6-(2-tert-butyl-4-methylphenoxy)benzo[d][1,3,2]benzodioxaphosphepine.
What is the SMILES notation for 6-(2-tert-butyl-4-methylphenoxy)benzo[d][1,3,2]benzodioxaphosphepine?
The canonical SMILES for 6-(2-tert-butyl-4-methylphenoxy)benzo[d][1,3,2]benzodioxaphosphepine is Cc1ccc(Op2oc3ccccc3c3ccccc3o2)c(C(C)(C)C)c1.
What is the InChIKey of 6-(2-tert-butyl-4-methylphenoxy)benzo[d][1,3,2]benzodioxaphosphepine?
The InChIKey is PHZXLCJXBDLIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23O3P/c1-16-13-14-22(19(15-16)23(2,3)4)26-27-24-20-11-7-5-9-17(20)18-10-6-8-12-21(18)25-27/h5-15H,1-4H3.
What are the key properties of 6-(2-tert-butyl-4-methylphenoxy)benzo[d][1,3,2]benzodioxaphosphepine?
6-(2-tert-butyl-4-methylphenoxy)benzo[d][1,3,2]benzodioxaphosphepine has a molecular weight of 378.41 g/mol, XLogP of 7.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-tert-butyl-4-methylphenoxy)benzo[d][1,3,2]benzodioxaphosphepine is sourced from PubChem (CID 14637270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).