tert-butyl (2R,3S)-3-hexyl-2-phenyl-2H-1-benzofuran-3-carboxylate

C25H32O3 — CID 164680708

IUPACtert-butyl (2R,3S)-3-hexyl-2-phenyl-2H-1-benzofuran-3-carboxylate
SMILESCCCCCC[C@]1(C(=O)OC(C)(C)C)c2ccccc2O[C@@H]1c1ccccc1
InChIInChI=1S/C25H32O3/c1-5-6-7-13-18-25(23(26)28-24(2,3)4)20-16-11-12-17-21(20)27-22(25)19-14-9-8-10-15-19/h8-12,14-17,22H,5-7,13,18H2,1-4H3/t22-,25+/m1/s1
InChIKeyJCYAPHPZSABSDS-RDGATRHJSA-N
MW380.53 g/mol
LogP6.37
Rot. Bonds7

About tert-butyl (2R,3S)-3-hexyl-2-phenyl-2H-1-benzofuran-3-carboxylate

tert-butyl (2R,3S)-3-hexyl-2-phenyl-2H-1-benzofuran-3-carboxylate (PubChem CID 164680708) has the molecular formula C25H32O3 and a molecular weight of 380.53 g/mol. Its IUPAC name is tert-butyl (2R,3S)-3-hexyl-2-phenyl-2H-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-3-hexyl-2-phenyl-2H-1-benzofuran-3-carboxylate
PubChem CID164680708
Molecular FormulaC25H32O3
Molecular Weight380.53 g/mol
Exact Mass380.24
IUPAC Nametert-butyl (2R,3S)-3-hexyl-2-phenyl-2H-1-benzofuran-3-carboxylate
SMILESCCCCCC[C@]1(C(=O)OC(C)(C)C)c2ccccc2O[C@@H]1c1ccccc1
InChIInChI=1S/C25H32O3/c1-5-6-7-13-18-25(23(26)28-24(2,3)4)20-16-11-12-17-21(20)27-22(25)19-14-9-8-10-15-19/h8-12,14-17,22H,5-7,13,18H2,1-4H3/t22-,25+/m1/s1
InChIKeyJCYAPHPZSABSDS-RDGATRHJSA-N
XLogP6.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.53
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-octadecyl-N-phenylcarbamate
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tert-butyl (2R,3S)-2-hexyl-3-phenylazetidine-1-carboxylate
CID 11278560
tert-butyl 2-(benzylamino)decanoate
CID 162010682
(2R,3R)-2-phenyl-3-propan-2-yl-2H-1-benzofuran-3-ol
CID 135058548
tert-butyl hydrogen carbonate;octane
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CID 53238160

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-3-hexyl-2-phenyl-2H-1-benzofuran-3-carboxylate?
The IUPAC name of tert-butyl (2R,3S)-3-hexyl-2-phenyl-2H-1-benzofuran-3-carboxylate (CID 164680708) is tert-butyl (2R,3S)-3-hexyl-2-phenyl-2H-1-benzofuran-3-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S)-3-hexyl-2-phenyl-2H-1-benzofuran-3-carboxylate?
The canonical SMILES for tert-butyl (2R,3S)-3-hexyl-2-phenyl-2H-1-benzofuran-3-carboxylate is CCCCCC[C@]1(C(=O)OC(C)(C)C)c2ccccc2O[C@@H]1c1ccccc1.
What is the InChIKey of tert-butyl (2R,3S)-3-hexyl-2-phenyl-2H-1-benzofuran-3-carboxylate?
The InChIKey is JCYAPHPZSABSDS-RDGATRHJSA-N. The full InChI is InChI=1S/C25H32O3/c1-5-6-7-13-18-25(23(26)28-24(2,3)4)20-16-11-12-17-21(20)27-22(25)19-14-9-8-10-15-19/h8-12,14-17,22H,5-7,13,18H2,1-4H3/t22-,25+/m1/s1.
What are the key properties of tert-butyl (2R,3S)-3-hexyl-2-phenyl-2H-1-benzofuran-3-carboxylate?
tert-butyl (2R,3S)-3-hexyl-2-phenyl-2H-1-benzofuran-3-carboxylate has a molecular weight of 380.53 g/mol, XLogP of 6.37, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-3-hexyl-2-phenyl-2H-1-benzofuran-3-carboxylate is sourced from PubChem (CID 164680708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).