tert-butyl N-[[(2S,3R)-4-bromo-5-chloro-6-fluoro-2-phenyl-3-(phenylmethoxymethyl)-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate

C29H30BrClFNO4 — CID 156855729

IUPACtert-butyl N-[[(2S,3R)-4-bromo-5-chloro-6-fluoro-2-phenyl-3-(phenylmethoxymethyl)-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate
SMILESCN(C[C@]1(c2ccccc2)Oc2cc(F)c(Cl)c(Br)c2[C@@H]1COCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C29H30BrClFNO4/c1-28(2,3)37-27(34)33(4)18-29(20-13-9-6-10-14-20)21(17-35-16-19-11-7-5-8-12-19)24-23(36-29)15-22(32)26(31)25(24)30/h5-15,21H,16-18H2,1-4H3/t21-,29+/m0/s1
InChIKeyZFJBAJVMLMUIEZ-KCWXNJEJSA-N
MW590.92 g/mol
LogP7.70
Rot. Bonds7

About tert-butyl N-[[(2S,3R)-4-bromo-5-chloro-6-fluoro-2-phenyl-3-(phenylmethoxymethyl)-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate

tert-butyl N-[[(2S,3R)-4-bromo-5-chloro-6-fluoro-2-phenyl-3-(phenylmethoxymethyl)-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate (PubChem CID 156855729) has the molecular formula C29H30BrClFNO4 and a molecular weight of 590.92 g/mol. Its IUPAC name is tert-butyl N-[[(2S,3R)-4-bromo-5-chloro-6-fluoro-2-phenyl-3-(phenylmethoxymethyl)-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2S,3R)-4-bromo-5-chloro-6-fluoro-2-phenyl-3-(phenylmethoxymethyl)-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate
PubChem CID156855729
Molecular FormulaC29H30BrClFNO4
Molecular Weight590.92 g/mol
Exact Mass589.10
IUPAC Nametert-butyl N-[[(2S,3R)-4-bromo-5-chloro-6-fluoro-2-phenyl-3-(phenylmethoxymethyl)-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate
SMILESCN(C[C@]1(c2ccccc2)Oc2cc(F)c(Cl)c(Br)c2[C@@H]1COCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C29H30BrClFNO4/c1-28(2,3)37-27(34)33(4)18-29(20-13-9-6-10-14-20)21(17-35-16-19-11-7-5-8-12-19)24-23(36-29)15-22(32)26(31)25(24)30/h5-15,21H,16-18H2,1-4H3/t21-,29+/m0/s1
InChIKeyZFJBAJVMLMUIEZ-KCWXNJEJSA-N
XLogP7.70
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.92
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate
CID 156856069
[(2S,3R)-4-bromo-5-chloro-6-fluoro-3-(methoxymethyl)-2-phenyl-3H-1-benzofuran-2-yl]methyl-methylcarbamic acid
CID 166749148
tert-butyl N-[[(2S,3S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate
CID 158181296
tert-butyl N-[4-[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]-4-hydroxybutyl]carbamate
CID 156856056
(2R,3S)-4-bromo-5-chloro-6-fluoro-3-(methoxymethoxy)-2-phenyl-3H-1-benzofuran-2-carboxylic acid
CID 156856415
methyl N-[1-[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3-(phenylmethoxymethyl)-3H-1-benzofuran-2-yl]-2,2-dimethylpropyl]carbamate
CID 166068370
2-[(2S,3S)-5-chloro-6-fluoro-3-methyl-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-(oxan-2-yloxy)propoxy]benzoic acid
CID 157402738
tert-butyl N-[[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate
CID 168860401
tert-butyl N-methyl-N-[(2-phenyloxiran-2-yl)methyl]carbamate
CID 54983204
benzyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 22623801
tert-butyl N-[(3S,6S)-3-(N'-hydroxycarbamimidoyl)-6-(phenylmethoxymethyl)oxan-3-yl]-N-methylcarbamate
CID 123376124
5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-phenylmethoxybenzoic acid
CID 171385087

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2S,3R)-4-bromo-5-chloro-6-fluoro-2-phenyl-3-(phenylmethoxymethyl)-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[(2S,3R)-4-bromo-5-chloro-6-fluoro-2-phenyl-3-(phenylmethoxymethyl)-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate (CID 156855729) is tert-butyl N-[[(2S,3R)-4-bromo-5-chloro-6-fluoro-2-phenyl-3-(phenylmethoxymethyl)-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[(2S,3R)-4-bromo-5-chloro-6-fluoro-2-phenyl-3-(phenylmethoxymethyl)-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[(2S,3R)-4-bromo-5-chloro-6-fluoro-2-phenyl-3-(phenylmethoxymethyl)-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate is CN(C[C@]1(c2ccccc2)Oc2cc(F)c(Cl)c(Br)c2[C@@H]1COCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[(2S,3R)-4-bromo-5-chloro-6-fluoro-2-phenyl-3-(phenylmethoxymethyl)-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate?
The InChIKey is ZFJBAJVMLMUIEZ-KCWXNJEJSA-N. The full InChI is InChI=1S/C29H30BrClFNO4/c1-28(2,3)37-27(34)33(4)18-29(20-13-9-6-10-14-20)21(17-35-16-19-11-7-5-8-12-19)24-23(36-29)15-22(32)26(31)25(24)30/h5-15,21H,16-18H2,1-4H3/t21-,29+/m0/s1.
What are the key properties of tert-butyl N-[[(2S,3R)-4-bromo-5-chloro-6-fluoro-2-phenyl-3-(phenylmethoxymethyl)-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[(2S,3R)-4-bromo-5-chloro-6-fluoro-2-phenyl-3-(phenylmethoxymethyl)-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate has a molecular weight of 590.92 g/mol, XLogP of 7.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2S,3R)-4-bromo-5-chloro-6-fluoro-2-phenyl-3-(phenylmethoxymethyl)-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 156855729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).