tert-butyl N-[(7-bromo-6-chloro-2-phenyl-3H-1-benzofuran-2-yl)methyl]carbamate

C20H21BrClNO3 — CID 156856184

IUPACtert-butyl N-[(7-bromo-6-chloro-2-phenyl-3H-1-benzofuran-2-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(c2ccccc2)Cc2ccc(Cl)c(Br)c2O1
InChIInChI=1S/C20H21BrClNO3/c1-19(2,3)26-18(24)23-12-20(14-7-5-4-6-8-14)11-13-9-10-15(22)16(21)17(13)25-20/h4-10H,11-12H2,1-3H3,(H,23,24)
InChIKeyDWPCNGLBVVDMFE-UHFFFAOYSA-N
MW438.75 g/mol
LogP5.46
Rot. Bonds3

About tert-butyl N-[(7-bromo-6-chloro-2-phenyl-3H-1-benzofuran-2-yl)methyl]carbamate

tert-butyl N-[(7-bromo-6-chloro-2-phenyl-3H-1-benzofuran-2-yl)methyl]carbamate (PubChem CID 156856184) has the molecular formula C20H21BrClNO3 and a molecular weight of 438.75 g/mol. Its IUPAC name is tert-butyl N-[(7-bromo-6-chloro-2-phenyl-3H-1-benzofuran-2-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(7-bromo-6-chloro-2-phenyl-3H-1-benzofuran-2-yl)methyl]carbamate
PubChem CID156856184
Molecular FormulaC20H21BrClNO3
Molecular Weight438.75 g/mol
Exact Mass437.04
IUPAC Nametert-butyl N-[(7-bromo-6-chloro-2-phenyl-3H-1-benzofuran-2-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(c2ccccc2)Cc2ccc(Cl)c(Br)c2O1
InChIInChI=1S/C20H21BrClNO3/c1-19(2,3)26-18(24)23-12-20(14-7-5-4-6-8-14)11-13-9-10-15(22)16(21)17(13)25-20/h4-10H,11-12H2,1-3H3,(H,23,24)
InChIKeyDWPCNGLBVVDMFE-UHFFFAOYSA-N
XLogP5.46
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.75
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3,4-difluorobenzoate
CID 156855634
tert-butyl N-[[4-[6-carbamoyl-2-fluoro-3-(methylamino)phenyl]-5-chloro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate
CID 168860378
tert-butyl N-[[5-chloro-4-(2-cyano-6-fluorophenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate
CID 168860407
2-[(2S)-5-chloro-6-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzoic acid
CID 172515680
tert-butyl N-[[(1R,5S)-6-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate
CID 170430375
tert-butyl N-[2-[2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorophenoxy]ethyl]carbamate
CID 166767851
tert-butyl N-[(1-benzyl-4-phenylpiperidin-4-yl)methyl]carbamate
CID 59332945
13-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13-carboxylic acid
CID 100983430
tert-butyl N-[[2-(2-chlorophenyl)pyrrolidin-2-yl]methyl]carbamate
CID 115059198
tert-butyl N-[[(20Z)-8-chloro-11-fluoro-21-methyl-20-[(2-methylpropan-2-yl)oxy]-28-oxa-16,19-diazapentacyclo[21.2.2.12,5.04,9.010,15]octacosa-1(26),4,6,8,10(15),11,13,20,23(27),24-decaen-2-yl]methyl]carbamate
CID 156855894
tert-butyl N-(anilinomethyl)carbamate
CID 87555144
tert-butyl N-[[(1S,2R)-2-(2-fluorophenyl)-1-(hydroxymethyl)cyclopropyl]methyl]carbamate
CID 178194349

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(7-bromo-6-chloro-2-phenyl-3H-1-benzofuran-2-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(7-bromo-6-chloro-2-phenyl-3H-1-benzofuran-2-yl)methyl]carbamate (CID 156856184) is tert-butyl N-[(7-bromo-6-chloro-2-phenyl-3H-1-benzofuran-2-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(7-bromo-6-chloro-2-phenyl-3H-1-benzofuran-2-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(7-bromo-6-chloro-2-phenyl-3H-1-benzofuran-2-yl)methyl]carbamate is CC(C)(C)OC(=O)NCC1(c2ccccc2)Cc2ccc(Cl)c(Br)c2O1.
What is the InChIKey of tert-butyl N-[(7-bromo-6-chloro-2-phenyl-3H-1-benzofuran-2-yl)methyl]carbamate?
The InChIKey is DWPCNGLBVVDMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrClNO3/c1-19(2,3)26-18(24)23-12-20(14-7-5-4-6-8-14)11-13-9-10-15(22)16(21)17(13)25-20/h4-10H,11-12H2,1-3H3,(H,23,24).
What are the key properties of tert-butyl N-[(7-bromo-6-chloro-2-phenyl-3H-1-benzofuran-2-yl)methyl]carbamate?
tert-butyl N-[(7-bromo-6-chloro-2-phenyl-3H-1-benzofuran-2-yl)methyl]carbamate has a molecular weight of 438.75 g/mol, XLogP of 5.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(7-bromo-6-chloro-2-phenyl-3H-1-benzofuran-2-yl)methyl]carbamate is sourced from PubChem (CID 156856184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).