tert-butyl N-[7-[2-(3-fluorophenyl)phenoxy]-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate

C28H30FNO3 — CID 175940355

IUPACtert-butyl N-[7-[2-(3-fluorophenyl)phenoxy]-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
SMILESCC1c2cc(Oc3ccccc3-c3cccc(F)c3)ccc2CCC1NC(=O)OC(C)(C)C
InChIInChI=1S/C28H30FNO3/c1-18-24-17-22(14-12-19(24)13-15-25(18)30-27(31)33-28(2,3)4)32-26-11-6-5-10-23(26)20-8-7-9-21(29)16-20/h5-12,14,16-18,25H,13,15H2,1-4H3,(H,30,31)
InChIKeyCUUIIOTZGHKSNJ-UHFFFAOYSA-N
MW447.55 g/mol
LogP7.23
Rot. Bonds4

About tert-butyl N-[7-[2-(3-fluorophenyl)phenoxy]-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate

tert-butyl N-[7-[2-(3-fluorophenyl)phenoxy]-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate (PubChem CID 175940355) has the molecular formula C28H30FNO3 and a molecular weight of 447.55 g/mol. Its IUPAC name is tert-butyl N-[7-[2-(3-fluorophenyl)phenoxy]-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-[2-(3-fluorophenyl)phenoxy]-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
PubChem CID175940355
Molecular FormulaC28H30FNO3
Molecular Weight447.55 g/mol
Exact Mass447.22
IUPAC Nametert-butyl N-[7-[2-(3-fluorophenyl)phenoxy]-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
SMILESCC1c2cc(Oc3ccccc3-c3cccc(F)c3)ccc2CCC1NC(=O)OC(C)(C)C
InChIInChI=1S/C28H30FNO3/c1-18-24-17-22(14-12-19(24)13-15-25(18)30-27(31)33-28(2,3)4)32-26-11-6-5-10-23(26)20-8-7-9-21(29)16-20/h5-12,14,16-18,25H,13,15H2,1-4H3,(H,30,31)
InChIKeyCUUIIOTZGHKSNJ-UHFFFAOYSA-N
XLogP7.23
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.55
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[7-[2-(3-fluorophenyl)phenoxy]-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate with MolForge

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Related Compounds

2-amino-7-[2-(3-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride
CID 174107704
tert-butyl N-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)carbamate
CID 144863293
methyl 7-[2-(4-chlorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 169210290
tert-butyl N-[(3S)-1-benzyl-2-(2,5-difluorophenyl)-6-oxopiperidin-3-yl]carbamate
CID 58431803
tert-butyl N-[(2R)-1-benzyl-2-(2,5-difluorophenyl)-6-oxopiperidin-3-yl]carbamate
CID 70276657
methyl 5-fluoro-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate
CID 118304559
methyl 7-[3-(4-fluorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 169210196
tert-butyl N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamate
CID 63790273
tert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]carbamate
CID 59505686
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 129379453
tert-butyl N-[(1R)-6-(2-carbonochloridoylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 86596030
tert-butyl N-[(1R)-6-[2-(hydroxymethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 86760699

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-[2-(3-fluorophenyl)phenoxy]-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
The IUPAC name of tert-butyl N-[7-[2-(3-fluorophenyl)phenoxy]-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate (CID 175940355) is tert-butyl N-[7-[2-(3-fluorophenyl)phenoxy]-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[7-[2-(3-fluorophenyl)phenoxy]-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[7-[2-(3-fluorophenyl)phenoxy]-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate is CC1c2cc(Oc3ccccc3-c3cccc(F)c3)ccc2CCC1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[7-[2-(3-fluorophenyl)phenoxy]-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
The InChIKey is CUUIIOTZGHKSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FNO3/c1-18-24-17-22(14-12-19(24)13-15-25(18)30-27(31)33-28(2,3)4)32-26-11-6-5-10-23(26)20-8-7-9-21(29)16-20/h5-12,14,16-18,25H,13,15H2,1-4H3,(H,30,31).
What are the key properties of tert-butyl N-[7-[2-(3-fluorophenyl)phenoxy]-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
tert-butyl N-[7-[2-(3-fluorophenyl)phenoxy]-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate has a molecular weight of 447.55 g/mol, XLogP of 7.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-[2-(3-fluorophenyl)phenoxy]-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate is sourced from PubChem (CID 175940355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).