tert-butyl N-[2,2-dimethyl-5-[6-phenylmethoxy-5-(trifluoromethyl)naphthalen-2-yl]-1,3-dioxan-5-yl]carbamate

C29H32F3NO5 — CID 70700539

IUPACtert-butyl N-[2,2-dimethyl-5-[6-phenylmethoxy-5-(trifluoromethyl)naphthalen-2-yl]-1,3-dioxan-5-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc3c(C(F)(F)F)c(OCc4ccccc4)ccc3c2)COC(C)(C)OC1
InChIInChI=1S/C29H32F3NO5/c1-26(2,3)38-25(34)33-28(17-36-27(4,5)37-18-28)21-12-13-22-20(15-21)11-14-23(24(22)29(30,31)32)35-16-19-9-7-6-8-10-19/h6-15H,16-18H2,1-5H3,(H,33,34)
InChIKeyOZSCRBFTKDDSDN-UHFFFAOYSA-N
MW531.57 g/mol
LogP6.94
Rot. Bonds5

About tert-butyl N-[2,2-dimethyl-5-[6-phenylmethoxy-5-(trifluoromethyl)naphthalen-2-yl]-1,3-dioxan-5-yl]carbamate

tert-butyl N-[2,2-dimethyl-5-[6-phenylmethoxy-5-(trifluoromethyl)naphthalen-2-yl]-1,3-dioxan-5-yl]carbamate (PubChem CID 70700539) has the molecular formula C29H32F3NO5 and a molecular weight of 531.57 g/mol. Its IUPAC name is tert-butyl N-[2,2-dimethyl-5-[6-phenylmethoxy-5-(trifluoromethyl)naphthalen-2-yl]-1,3-dioxan-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2,2-dimethyl-5-[6-phenylmethoxy-5-(trifluoromethyl)naphthalen-2-yl]-1,3-dioxan-5-yl]carbamate
PubChem CID70700539
Molecular FormulaC29H32F3NO5
Molecular Weight531.57 g/mol
Exact Mass531.22
IUPAC Nametert-butyl N-[2,2-dimethyl-5-[6-phenylmethoxy-5-(trifluoromethyl)naphthalen-2-yl]-1,3-dioxan-5-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc3c(C(F)(F)F)c(OCc4ccccc4)ccc3c2)COC(C)(C)OC1
InChIInChI=1S/C29H32F3NO5/c1-26(2,3)38-25(34)33-28(17-36-27(4,5)37-18-28)21-12-13-22-20(15-21)11-14-23(24(22)29(30,31)32)35-16-19-9-7-6-8-10-19/h6-15H,16-18H2,1-5H3,(H,33,34)
InChIKeyOZSCRBFTKDDSDN-UHFFFAOYSA-N
XLogP6.94
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.57
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[2,2-dimethyl-5-[6-phenylmethoxy-5-(trifluoromethyl)naphthalen-2-yl]-1,3-dioxan-5-yl]carbamate with MolForge

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Related Compounds

N-[2,2-dimethyl-5-[(E)-2-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]ethenyl]-1,3-dioxan-5-yl]acetamide
CID 118344221
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoic acid
CID 54328163
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoate
CID 54325649
tert-butyl N-(3-fluoro-4-phenylmethoxynaphthalen-2-yl)carbamate
CID 171099839
methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypyridine-2-carboxylate
CID 178148128
N-[2,2-dimethyl-5-[(E)-2-(3-methyl-4-phenylmethoxyphenyl)ethenyl]-1,3-dioxan-5-yl]acetamide
CID 160612318
1-[2-chloro-4-phenylmethoxy-3-(trifluoromethyl)phenyl]ethanone
CID 91863406
tert-butyl N-[(1S)-1-methyl-2-phenylmethoxycyclobutyl]carbamate
CID 70826140
tert-butyl N-[(1S)-2-(3-fluoro-4-phenylmethoxyphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamate
CID 58909332
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 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxynaphthalene-1-carbonyl)benzoate
CID 10886822
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate
CID 135397622

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2,2-dimethyl-5-[6-phenylmethoxy-5-(trifluoromethyl)naphthalen-2-yl]-1,3-dioxan-5-yl]carbamate?
The IUPAC name of tert-butyl N-[2,2-dimethyl-5-[6-phenylmethoxy-5-(trifluoromethyl)naphthalen-2-yl]-1,3-dioxan-5-yl]carbamate (CID 70700539) is tert-butyl N-[2,2-dimethyl-5-[6-phenylmethoxy-5-(trifluoromethyl)naphthalen-2-yl]-1,3-dioxan-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2,2-dimethyl-5-[6-phenylmethoxy-5-(trifluoromethyl)naphthalen-2-yl]-1,3-dioxan-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[2,2-dimethyl-5-[6-phenylmethoxy-5-(trifluoromethyl)naphthalen-2-yl]-1,3-dioxan-5-yl]carbamate is CC(C)(C)OC(=O)NC1(c2ccc3c(C(F)(F)F)c(OCc4ccccc4)ccc3c2)COC(C)(C)OC1.
What is the InChIKey of tert-butyl N-[2,2-dimethyl-5-[6-phenylmethoxy-5-(trifluoromethyl)naphthalen-2-yl]-1,3-dioxan-5-yl]carbamate?
The InChIKey is OZSCRBFTKDDSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3NO5/c1-26(2,3)38-25(34)33-28(17-36-27(4,5)37-18-28)21-12-13-22-20(15-21)11-14-23(24(22)29(30,31)32)35-16-19-9-7-6-8-10-19/h6-15H,16-18H2,1-5H3,(H,33,34).
What are the key properties of tert-butyl N-[2,2-dimethyl-5-[6-phenylmethoxy-5-(trifluoromethyl)naphthalen-2-yl]-1,3-dioxan-5-yl]carbamate?
tert-butyl N-[2,2-dimethyl-5-[6-phenylmethoxy-5-(trifluoromethyl)naphthalen-2-yl]-1,3-dioxan-5-yl]carbamate has a molecular weight of 531.57 g/mol, XLogP of 6.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2,2-dimethyl-5-[6-phenylmethoxy-5-(trifluoromethyl)naphthalen-2-yl]-1,3-dioxan-5-yl]carbamate is sourced from PubChem (CID 70700539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).