(3S)-3-benzyl-5-methyl-3-phenyl-1-benzofuran-2-one

C22H18O2 — CID 162398249

IUPAC(3S)-3-benzyl-5-methyl-3-phenyl-1-benzofuran-2-one
SMILESCc1ccc2c(c1)[C@](Cc1ccccc1)(c1ccccc1)C(=O)O2
InChIInChI=1S/C22H18O2/c1-16-12-13-20-19(14-16)22(21(23)24-20,18-10-6-3-7-11-18)15-17-8-4-2-5-9-17/h2-14H,15H2,1H3/t22-/m0/s1
InChIKeyMBLJQXYKNDMJGH-QFIPXVFZSA-N
MW314.38 g/mol
LogP4.44
Rot. Bonds3

About (3S)-3-benzyl-5-methyl-3-phenyl-1-benzofuran-2-one

(3S)-3-benzyl-5-methyl-3-phenyl-1-benzofuran-2-one (PubChem CID 162398249) has the molecular formula C22H18O2 and a molecular weight of 314.38 g/mol. Its IUPAC name is (3S)-3-benzyl-5-methyl-3-phenyl-1-benzofuran-2-one.

Molecular Properties

Compound Name(3S)-3-benzyl-5-methyl-3-phenyl-1-benzofuran-2-one
PubChem CID162398249
Molecular FormulaC22H18O2
Molecular Weight314.38 g/mol
Exact Mass314.13
IUPAC Name(3S)-3-benzyl-5-methyl-3-phenyl-1-benzofuran-2-one
SMILESCc1ccc2c(c1)[C@](Cc1ccccc1)(c1ccccc1)C(=O)O2
InChIInChI=1S/C22H18O2/c1-16-12-13-20-19(14-16)22(21(23)24-20,18-10-6-3-7-11-18)15-17-8-4-2-5-9-17/h2-14H,15H2,1H3/t22-/m0/s1
InChIKeyMBLJQXYKNDMJGH-QFIPXVFZSA-N
XLogP4.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzyl-5-methyl-3-phenyl-1-benzofuran-2-one?
The IUPAC name of (3S)-3-benzyl-5-methyl-3-phenyl-1-benzofuran-2-one (CID 162398249) is (3S)-3-benzyl-5-methyl-3-phenyl-1-benzofuran-2-one.
What is the SMILES notation for (3S)-3-benzyl-5-methyl-3-phenyl-1-benzofuran-2-one?
The canonical SMILES for (3S)-3-benzyl-5-methyl-3-phenyl-1-benzofuran-2-one is Cc1ccc2c(c1)[C@](Cc1ccccc1)(c1ccccc1)C(=O)O2.
What is the InChIKey of (3S)-3-benzyl-5-methyl-3-phenyl-1-benzofuran-2-one?
The InChIKey is MBLJQXYKNDMJGH-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H18O2/c1-16-12-13-20-19(14-16)22(21(23)24-20,18-10-6-3-7-11-18)15-17-8-4-2-5-9-17/h2-14H,15H2,1H3/t22-/m0/s1.
What are the key properties of (3S)-3-benzyl-5-methyl-3-phenyl-1-benzofuran-2-one?
(3S)-3-benzyl-5-methyl-3-phenyl-1-benzofuran-2-one has a molecular weight of 314.38 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzyl-5-methyl-3-phenyl-1-benzofuran-2-one is sourced from PubChem (CID 162398249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).