1-[(2S,3R)-3-methyl-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethanone

C17H16O2 — CID 135054044

IUPAC1-[(2S,3R)-3-methyl-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethanone
SMILESCC(=O)c1cccc2c1[C@@H](C)[C@@H](c1ccccc1)O2
InChIInChI=1S/C17H16O2/c1-11-16-14(12(2)18)9-6-10-15(16)19-17(11)13-7-4-3-5-8-13/h3-11,17H,1-2H3/t11-,17+/m1/s1
InChIKeyPRCFZKGQECVLRC-DIFFPNOSSA-N
MW252.31 g/mol
LogP4.13
Rot. Bonds2

About 1-[(2S,3R)-3-methyl-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethanone

1-[(2S,3R)-3-methyl-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethanone (PubChem CID 135054044) has the molecular formula C17H16O2 and a molecular weight of 252.31 g/mol. Its IUPAC name is 1-[(2S,3R)-3-methyl-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3R)-3-methyl-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethanone
PubChem CID135054044
Molecular FormulaC17H16O2
Molecular Weight252.31 g/mol
Exact Mass252.12
IUPAC Name1-[(2S,3R)-3-methyl-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethanone
SMILESCC(=O)c1cccc2c1[C@@H](C)[C@@H](c1ccccc1)O2
InChIInChI=1S/C17H16O2/c1-11-16-14(12(2)18)9-6-10-15(16)19-17(11)13-7-4-3-5-8-13/h3-11,17H,1-2H3/t11-,17+/m1/s1
InChIKeyPRCFZKGQECVLRC-DIFFPNOSSA-N
XLogP4.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-3-methyl-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethanone?
The IUPAC name of 1-[(2S,3R)-3-methyl-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethanone (CID 135054044) is 1-[(2S,3R)-3-methyl-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethanone.
What is the SMILES notation for 1-[(2S,3R)-3-methyl-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethanone?
The canonical SMILES for 1-[(2S,3R)-3-methyl-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethanone is CC(=O)c1cccc2c1[C@@H](C)[C@@H](c1ccccc1)O2.
What is the InChIKey of 1-[(2S,3R)-3-methyl-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethanone?
The InChIKey is PRCFZKGQECVLRC-DIFFPNOSSA-N. The full InChI is InChI=1S/C17H16O2/c1-11-16-14(12(2)18)9-6-10-15(16)19-17(11)13-7-4-3-5-8-13/h3-11,17H,1-2H3/t11-,17+/m1/s1.
What are the key properties of 1-[(2S,3R)-3-methyl-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethanone?
1-[(2S,3R)-3-methyl-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethanone has a molecular weight of 252.31 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-3-methyl-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethanone is sourced from PubChem (CID 135054044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).