2-[(2S,3S)-2-acetyl-5-methyl-2,3-dihydro-1-benzofuran-3-yl]-1-phenylethanone

C19H18O3 — CID 102435862

IUPAC2-[(2S,3S)-2-acetyl-5-methyl-2,3-dihydro-1-benzofuran-3-yl]-1-phenylethanone
SMILESCC(=O)[C@H]1Oc2ccc(C)cc2[C@@H]1CC(=O)c1ccccc1
InChIInChI=1S/C19H18O3/c1-12-8-9-18-15(10-12)16(19(22-18)13(2)20)11-17(21)14-6-4-3-5-7-14/h3-10,16,19H,11H2,1-2H3/t16-,19+/m0/s1
InChIKeyGSNXBHRQNCDKHA-QFBILLFUSA-N
MW294.35 g/mol
LogP3.70
Rot. Bonds4

About 2-[(2S,3S)-2-acetyl-5-methyl-2,3-dihydro-1-benzofuran-3-yl]-1-phenylethanone

2-[(2S,3S)-2-acetyl-5-methyl-2,3-dihydro-1-benzofuran-3-yl]-1-phenylethanone (PubChem CID 102435862) has the molecular formula C19H18O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-[(2S,3S)-2-acetyl-5-methyl-2,3-dihydro-1-benzofuran-3-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(2S,3S)-2-acetyl-5-methyl-2,3-dihydro-1-benzofuran-3-yl]-1-phenylethanone
PubChem CID102435862
Molecular FormulaC19H18O3
Molecular Weight294.35 g/mol
Exact Mass294.13
IUPAC Name2-[(2S,3S)-2-acetyl-5-methyl-2,3-dihydro-1-benzofuran-3-yl]-1-phenylethanone
SMILESCC(=O)[C@H]1Oc2ccc(C)cc2[C@@H]1CC(=O)c1ccccc1
InChIInChI=1S/C19H18O3/c1-12-8-9-18-15(10-12)16(19(22-18)13(2)20)11-17(21)14-6-4-3-5-7-14/h3-10,16,19H,11H2,1-2H3/t16-,19+/m0/s1
InChIKeyGSNXBHRQNCDKHA-QFBILLFUSA-N
XLogP3.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-2-acetyl-5-methyl-2,3-dihydro-1-benzofuran-3-yl]-1-phenylethanone?
The IUPAC name of 2-[(2S,3S)-2-acetyl-5-methyl-2,3-dihydro-1-benzofuran-3-yl]-1-phenylethanone (CID 102435862) is 2-[(2S,3S)-2-acetyl-5-methyl-2,3-dihydro-1-benzofuran-3-yl]-1-phenylethanone.
What is the SMILES notation for 2-[(2S,3S)-2-acetyl-5-methyl-2,3-dihydro-1-benzofuran-3-yl]-1-phenylethanone?
The canonical SMILES for 2-[(2S,3S)-2-acetyl-5-methyl-2,3-dihydro-1-benzofuran-3-yl]-1-phenylethanone is CC(=O)[C@H]1Oc2ccc(C)cc2[C@@H]1CC(=O)c1ccccc1.
What is the InChIKey of 2-[(2S,3S)-2-acetyl-5-methyl-2,3-dihydro-1-benzofuran-3-yl]-1-phenylethanone?
The InChIKey is GSNXBHRQNCDKHA-QFBILLFUSA-N. The full InChI is InChI=1S/C19H18O3/c1-12-8-9-18-15(10-12)16(19(22-18)13(2)20)11-17(21)14-6-4-3-5-7-14/h3-10,16,19H,11H2,1-2H3/t16-,19+/m0/s1.
What are the key properties of 2-[(2S,3S)-2-acetyl-5-methyl-2,3-dihydro-1-benzofuran-3-yl]-1-phenylethanone?
2-[(2S,3S)-2-acetyl-5-methyl-2,3-dihydro-1-benzofuran-3-yl]-1-phenylethanone has a molecular weight of 294.35 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S)-2-acetyl-5-methyl-2,3-dihydro-1-benzofuran-3-yl]-1-phenylethanone is sourced from PubChem (CID 102435862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).