tert-butyl N-[2,2-dimethyl-5-[3-[4-(3-phenoxyphenoxy)phenyl]propyl]-1,3-dioxan-5-yl]carbamate

C32H39NO6 — CID 23400748

IUPACtert-butyl N-[2,2-dimethyl-5-[3-[4-(3-phenoxyphenoxy)phenyl]propyl]-1,3-dioxan-5-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1(CCCc2ccc(Oc3cccc(Oc4ccccc4)c3)cc2)COC(C)(C)OC1
InChIInChI=1S/C32H39NO6/c1-30(2,3)39-29(34)33-32(22-35-31(4,5)36-23-32)20-10-11-24-16-18-26(19-17-24)38-28-15-9-14-27(21-28)37-25-12-7-6-8-13-25/h6-9,12-19,21H,10-11,20,22-23H2,1-5H3,(H,33,34)
InChIKeyQMUMWBXKGJCEHL-UHFFFAOYSA-N
MW533.67 g/mol
LogP7.64
Rot. Bonds9

About tert-butyl N-[2,2-dimethyl-5-[3-[4-(3-phenoxyphenoxy)phenyl]propyl]-1,3-dioxan-5-yl]carbamate

tert-butyl N-[2,2-dimethyl-5-[3-[4-(3-phenoxyphenoxy)phenyl]propyl]-1,3-dioxan-5-yl]carbamate (PubChem CID 23400748) has the molecular formula C32H39NO6 and a molecular weight of 533.67 g/mol. Its IUPAC name is tert-butyl N-[2,2-dimethyl-5-[3-[4-(3-phenoxyphenoxy)phenyl]propyl]-1,3-dioxan-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2,2-dimethyl-5-[3-[4-(3-phenoxyphenoxy)phenyl]propyl]-1,3-dioxan-5-yl]carbamate
PubChem CID23400748
Molecular FormulaC32H39NO6
Molecular Weight533.67 g/mol
Exact Mass533.28
IUPAC Nametert-butyl N-[2,2-dimethyl-5-[3-[4-(3-phenoxyphenoxy)phenyl]propyl]-1,3-dioxan-5-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1(CCCc2ccc(Oc3cccc(Oc4ccccc4)c3)cc2)COC(C)(C)OC1
InChIInChI=1S/C32H39NO6/c1-30(2,3)39-29(34)33-32(22-35-31(4,5)36-23-32)20-10-11-24-16-18-26(19-17-24)38-28-15-9-14-27(21-28)37-25-12-7-6-8-13-25/h6-9,12-19,21H,10-11,20,22-23H2,1-5H3,(H,33,34)
InChIKeyQMUMWBXKGJCEHL-UHFFFAOYSA-N
XLogP7.64
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.67
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[2,2-dimethyl-5-[3-[4-(3-phenoxyphenoxy)phenyl]propyl]-1,3-dioxan-5-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[5-[2-[4-(5-hydroxypentyl)phenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
CID 23655367
tert-butyl N-[2,2-dimethyl-5-[2-[4-(3-thiophen-2-ylpropoxy)-3-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-yl]carbamate
CID 59407623
tert-butyl N-[2,2-dimethyl-5-[(6-octyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-dioxan-5-yl]carbamate
CID 86661768
tert-butyl N-[5-[2-(3-decyl-1,2-oxazol-5-yl)ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
CID 142738234
CID 88937585
CID 88937585
tert-butyl (4S)-2,2-dimethyl-4-[(4-phenoxyphenyl)methyl]-1,3-oxazolidine-3-carboxylate
CID 57120841
tert-butyl N-[2,2-ditert-butyl-5-[2-(4-hydroxyphenyl)ethyl]-1,3,2-dioxasilinan-5-yl]carbamate
CID 23400757
[2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dioxan-5-yl]methyl methanesulfonate
CID 86661783
tert-butyl N-[1-[(2-phenylethylamino)methyl]cyclobutyl]carbamate
CID 104872135
tert-butyl N-[(2S)-1-oxo-3-[4-(4-phenoxyphenoxy)phenyl]propan-2-yl]carbamate
CID 91581048
[2,2-dimethyl-5-[2-[4-(3-phenylpropylsulfanyl)-3-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-yl]carbamic acid
CID 152752539
2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dioxane-5-carboxylic acid
CID 58906675

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2,2-dimethyl-5-[3-[4-(3-phenoxyphenoxy)phenyl]propyl]-1,3-dioxan-5-yl]carbamate?
The IUPAC name of tert-butyl N-[2,2-dimethyl-5-[3-[4-(3-phenoxyphenoxy)phenyl]propyl]-1,3-dioxan-5-yl]carbamate (CID 23400748) is tert-butyl N-[2,2-dimethyl-5-[3-[4-(3-phenoxyphenoxy)phenyl]propyl]-1,3-dioxan-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2,2-dimethyl-5-[3-[4-(3-phenoxyphenoxy)phenyl]propyl]-1,3-dioxan-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[2,2-dimethyl-5-[3-[4-(3-phenoxyphenoxy)phenyl]propyl]-1,3-dioxan-5-yl]carbamate is CC(C)(C)OC(=O)NC1(CCCc2ccc(Oc3cccc(Oc4ccccc4)c3)cc2)COC(C)(C)OC1.
What is the InChIKey of tert-butyl N-[2,2-dimethyl-5-[3-[4-(3-phenoxyphenoxy)phenyl]propyl]-1,3-dioxan-5-yl]carbamate?
The InChIKey is QMUMWBXKGJCEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39NO6/c1-30(2,3)39-29(34)33-32(22-35-31(4,5)36-23-32)20-10-11-24-16-18-26(19-17-24)38-28-15-9-14-27(21-28)37-25-12-7-6-8-13-25/h6-9,12-19,21H,10-11,20,22-23H2,1-5H3,(H,33,34).
What are the key properties of tert-butyl N-[2,2-dimethyl-5-[3-[4-(3-phenoxyphenoxy)phenyl]propyl]-1,3-dioxan-5-yl]carbamate?
tert-butyl N-[2,2-dimethyl-5-[3-[4-(3-phenoxyphenoxy)phenyl]propyl]-1,3-dioxan-5-yl]carbamate has a molecular weight of 533.67 g/mol, XLogP of 7.64, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2,2-dimethyl-5-[3-[4-(3-phenoxyphenoxy)phenyl]propyl]-1,3-dioxan-5-yl]carbamate is sourced from PubChem (CID 23400748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).