5-(4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl)-1-tert-butylsulfonyl-3-methylpyrrolidin-3-ol

C23H26BrClFNO4S — CID 166749176

IUPAC5-(4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl)-1-tert-butylsulfonyl-3-methylpyrrolidin-3-ol
SMILESCC1(O)CC(C2(c3ccccc3)Cc3c(cc(F)c(Cl)c3Br)O2)N(S(=O)(=O)C(C)(C)C)C1
InChIInChI=1S/C23H26BrClFNO4S/c1-21(2,3)32(29,30)27-13-22(4,28)12-18(27)23(14-8-6-5-7-9-14)11-15-17(31-23)10-16(26)20(25)19(15)24/h5-10,18,28H,11-13H2,1-4H3
InChIKeySDQLVJNFKAYTDY-UHFFFAOYSA-N
MW546.89 g/mol
LogP5.03
Rot. Bonds3

About 5-(4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl)-1-tert-butylsulfonyl-3-methylpyrrolidin-3-ol

5-(4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl)-1-tert-butylsulfonyl-3-methylpyrrolidin-3-ol (PubChem CID 166749176) has the molecular formula C23H26BrClFNO4S and a molecular weight of 546.89 g/mol. Its IUPAC name is 5-(4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl)-1-tert-butylsulfonyl-3-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name5-(4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl)-1-tert-butylsulfonyl-3-methylpyrrolidin-3-ol
PubChem CID166749176
Molecular FormulaC23H26BrClFNO4S
Molecular Weight546.89 g/mol
Exact Mass545.04
IUPAC Name5-(4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl)-1-tert-butylsulfonyl-3-methylpyrrolidin-3-ol
SMILESCC1(O)CC(C2(c3ccccc3)Cc3c(cc(F)c(Cl)c3Br)O2)N(S(=O)(=O)C(C)(C)C)C1
InChIInChI=1S/C23H26BrClFNO4S/c1-21(2,3)32(29,30)27-13-22(4,28)12-18(27)23(14-8-6-5-7-9-14)11-15-17(31-23)10-16(26)20(25)19(15)24/h5-10,18,28H,11-13H2,1-4H3
InChIKeySDQLVJNFKAYTDY-UHFFFAOYSA-N
XLogP5.03
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.89
LogP ≤ 55.03
H-Bond Donors ≤ 51
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 (2S)-2-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]pyrrolidine-1-carboxylate
CID 156855533
tert-butyl 3-(4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl)morpholine-4-carboxylate
CID 166749143
(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-carboxylic acid
CID 156855573
N-[1-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-2-(oxiran-2-yl)ethyl]-2-methylpropane-2-sulfonamide
CID 156855887
tert-butyl (4R)-2-[(2S)-5-chloro-6-fluoro-2,4-diphenyl-3H-1-benzofuran-2-yl]-4-fluoropyrrolidine-1-carboxylate
CID 158492455
tert-butyl (2S,4R)-2-[(2S)-5-chloro-6-fluoro-2,4-diphenyl-3H-1-benzofuran-2-yl]-4-fluoropyrrolidine-1-carboxylate
CID 172850569
tert-butyl (2S,4R)-2-[5-chloro-4-[6-cyano-2-fluoro-3-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]phenyl]-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate
CID 168860414
tert-butyl (2S)-4-bromo-5-chloro-6-fluoro-2-methyl-2-phenyl-3H-indole-1-carboxylate
CID 166755679
7-bromo-6-chloro-5-fluoro-2a-phenyl-1,7b-dihydrocyclobuta[b][1]benzofuran-2-one
CID 156855785
(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindole-2-carboxylic acid
CID 166749242
2-[(2S)-5-chloro-6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-[2-(oxan-2-yloxy)ethoxy]pyridine-3-carboxylic acid
CID 166749189
4-bromo-5-chloro-2-cyclohexa-1,5-dien-1-yl-6-fluoro-2-methyl-3H-1-benzofuran
CID 156856237

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl)-1-tert-butylsulfonyl-3-methylpyrrolidin-3-ol?
The IUPAC name of 5-(4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl)-1-tert-butylsulfonyl-3-methylpyrrolidin-3-ol (CID 166749176) is 5-(4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl)-1-tert-butylsulfonyl-3-methylpyrrolidin-3-ol.
What is the SMILES notation for 5-(4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl)-1-tert-butylsulfonyl-3-methylpyrrolidin-3-ol?
The canonical SMILES for 5-(4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl)-1-tert-butylsulfonyl-3-methylpyrrolidin-3-ol is CC1(O)CC(C2(c3ccccc3)Cc3c(cc(F)c(Cl)c3Br)O2)N(S(=O)(=O)C(C)(C)C)C1.
What is the InChIKey of 5-(4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl)-1-tert-butylsulfonyl-3-methylpyrrolidin-3-ol?
The InChIKey is SDQLVJNFKAYTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrClFNO4S/c1-21(2,3)32(29,30)27-13-22(4,28)12-18(27)23(14-8-6-5-7-9-14)11-15-17(31-23)10-16(26)20(25)19(15)24/h5-10,18,28H,11-13H2,1-4H3.
What are the key properties of 5-(4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl)-1-tert-butylsulfonyl-3-methylpyrrolidin-3-ol?
5-(4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl)-1-tert-butylsulfonyl-3-methylpyrrolidin-3-ol has a molecular weight of 546.89 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl)-1-tert-butylsulfonyl-3-methylpyrrolidin-3-ol is sourced from PubChem (CID 166749176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).