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

C24H28BrClFNO4 — CID 156856056

IUPACtert-butyl N-[4-[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]-4-hydroxybutyl]carbamate
SMILESC[C@H]1c2c(cc(F)c(Cl)c2Br)O[C@@]1(c1ccccc1)C(O)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C24H28BrClFNO4/c1-14-19-17(13-16(27)21(26)20(19)25)31-24(14,15-9-6-5-7-10-15)18(29)11-8-12-28-22(30)32-23(2,3)4/h5-7,9-10,13-14,18,29H,8,11-12H2,1-4H3,(H,28,30)/t14-,18?,24-/m0/s1
InChIKeyRXRYSVZESHTKNS-SMMJIALLSA-N
MW528.85 g/mol
LogP6.30
Rot. Bonds6

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

tert-butyl N-[4-[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]-4-hydroxybutyl]carbamate (PubChem CID 156856056) has the molecular formula C24H28BrClFNO4 and a molecular weight of 528.85 g/mol. Its IUPAC name is tert-butyl N-[4-[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]-4-hydroxybutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]-4-hydroxybutyl]carbamate
PubChem CID156856056
Molecular FormulaC24H28BrClFNO4
Molecular Weight528.85 g/mol
Exact Mass527.09
IUPAC Nametert-butyl N-[4-[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]-4-hydroxybutyl]carbamate
SMILESC[C@H]1c2c(cc(F)c(Cl)c2Br)O[C@@]1(c1ccccc1)C(O)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C24H28BrClFNO4/c1-14-19-17(13-16(27)21(26)20(19)25)31-24(14,15-9-6-5-7-10-15)18(29)11-8-12-28-22(30)32-23(2,3)4/h5-7,9-10,13-14,18,29H,8,11-12H2,1-4H3,(H,28,30)/t14-,18?,24-/m0/s1
InChIKeyRXRYSVZESHTKNS-SMMJIALLSA-N
XLogP6.30
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.85
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
[(2R,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methylcarbamic acid
CID 166749047
methyl N-[1-[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]-2,2-dimethylpropyl]carbamate
CID 166068354
tert-butyl N-[4-(4-chloro-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884667
[(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-[4-(3,4-dichloro-5-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884666
tert-butyl N-[2-[[4-[[(2S,3S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methylamino]cyclohexanecarbonyl]amino]ethyl]carbamate
CID 177361673
tert-butyl (2S)-2-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]pyrrolidine-1-carboxylate
CID 156855533
tert-butyl N-[[5-chloro-4-(2-cyano-6-fluorophenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate
CID 168860407
tert-butyl 3-(4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl)morpholine-4-carboxylate
CID 166749143
tert-butyl N-[3-(3-bromo-4-fluoroanilino)propyl]carbamate
CID 104776214
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]-4-hydroxybutyl]carbamate?
The IUPAC name of 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) is tert-butyl N-[4-[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]-4-hydroxybutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]-4-hydroxybutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]-4-hydroxybutyl]carbamate is C[C@H]1c2c(cc(F)c(Cl)c2Br)O[C@@]1(c1ccccc1)C(O)CCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]-4-hydroxybutyl]carbamate?
The InChIKey is RXRYSVZESHTKNS-SMMJIALLSA-N. The full InChI is InChI=1S/C24H28BrClFNO4/c1-14-19-17(13-16(27)21(26)20(19)25)31-24(14,15-9-6-5-7-10-15)18(29)11-8-12-28-22(30)32-23(2,3)4/h5-7,9-10,13-14,18,29H,8,11-12H2,1-4H3,(H,28,30)/t14-,18?,24-/m0/s1.
What are the key properties of tert-butyl N-[4-[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]-4-hydroxybutyl]carbamate?
tert-butyl N-[4-[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]-4-hydroxybutyl]carbamate has a molecular weight of 528.85 g/mol, XLogP of 6.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]-4-hydroxybutyl]carbamate is sourced from PubChem (CID 156856056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).