tert-butyl 2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-5-methylbenzoate

C24H23O5P — CID 142046060

IUPACtert-butyl 2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-5-methylbenzoate
SMILESCc1ccc(Op2oc3ccccc3c3ccccc3o2)c(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C24H23O5P/c1-16-13-14-22(19(15-16)23(25)26-24(2,3)4)29-30-27-20-11-7-5-9-17(20)18-10-6-8-12-21(18)28-30/h5-15H,1-4H3
InChIKeyIGFYSRIDZAINSO-UHFFFAOYSA-N
MW422.42 g/mol
LogP7.40
Rot. Bonds3

About tert-butyl 2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-5-methylbenzoate

tert-butyl 2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-5-methylbenzoate (PubChem CID 142046060) has the molecular formula C24H23O5P and a molecular weight of 422.42 g/mol. Its IUPAC name is tert-butyl 2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-5-methylbenzoate.

Molecular Properties

Compound Nametert-butyl 2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-5-methylbenzoate
PubChem CID142046060
Molecular FormulaC24H23O5P
Molecular Weight422.42 g/mol
Exact Mass422.13
IUPAC Nametert-butyl 2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-5-methylbenzoate
SMILESCc1ccc(Op2oc3ccccc3c3ccccc3o2)c(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C24H23O5P/c1-16-13-14-22(19(15-16)23(25)26-24(2,3)4)29-30-27-20-11-7-5-9-17(20)18-10-6-8-12-21(18)28-30/h5-15H,1-4H3
InChIKeyIGFYSRIDZAINSO-UHFFFAOYSA-N
XLogP7.40
TPSA61.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.42
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-(2-tert-butyl-4-methylphenoxy)benzo[d][1,3,2]benzodioxaphosphepine
CID 14637270
[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
tert-butyl 5-methyl-2-sulfamoylbenzoate
CID 141088052
tert-butyl [2-[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)-3,5-dimethylphenyl]-4,6-dimethylphenyl] carbonate
CID 118530096
6-naphthalen-1-yloxybenzo[d][1,3,2]benzodioxaphosphepine
CID 14637273
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
tert-butyl 5-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]benzoate
CID 19261414
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
ditert-butyl 2,5-dimethylbenzene-1,4-dicarboxylate
CID 4229880
tert-butyl 3-chloronaphthalene-2-carboxylate
CID 133063668
tert-butyl 3-amino-1-benzofuran-2-carboxylate
CID 67529854
tert-butyl 3-hydroxy-4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]naphthalen-1-yl]naphthalene-2-carboxylate
CID 100966328

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-5-methylbenzoate?
The IUPAC name of tert-butyl 2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-5-methylbenzoate (CID 142046060) is tert-butyl 2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-5-methylbenzoate.
What is the SMILES notation for tert-butyl 2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-5-methylbenzoate?
The canonical SMILES for tert-butyl 2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-5-methylbenzoate is Cc1ccc(Op2oc3ccccc3c3ccccc3o2)c(C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-5-methylbenzoate?
The InChIKey is IGFYSRIDZAINSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23O5P/c1-16-13-14-22(19(15-16)23(25)26-24(2,3)4)29-30-27-20-11-7-5-9-17(20)18-10-6-8-12-21(18)28-30/h5-15H,1-4H3.
What are the key properties of tert-butyl 2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-5-methylbenzoate?
tert-butyl 2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-5-methylbenzoate has a molecular weight of 422.42 g/mol, XLogP of 7.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-5-methylbenzoate is sourced from PubChem (CID 142046060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).