2-[(2S,3S)-2-benzoyl-2,3-dihydro-1-benzofuran-3-yl]-1-(4-ethoxyphenyl)ethanone

C25H22O4 — CID 102479970

IUPAC2-[(2S,3S)-2-benzoyl-2,3-dihydro-1-benzofuran-3-yl]-1-(4-ethoxyphenyl)ethanone
SMILESCCOc1ccc(C(=O)C[C@H]2c3ccccc3O[C@@H]2C(=O)c2ccccc2)cc1
InChIInChI=1S/C25H22O4/c1-2-28-19-14-12-17(13-15-19)22(26)16-21-20-10-6-7-11-23(20)29-25(21)24(27)18-8-4-3-5-9-18/h3-15,21,25H,2,16H2,1H3/t21-,25-/m0/s1
InChIKeyDBHRMUWPAVMZIH-OFVILXPXSA-N
MW386.45 g/mol
LogP5.09
Rot. Bonds7

About 2-[(2S,3S)-2-benzoyl-2,3-dihydro-1-benzofuran-3-yl]-1-(4-ethoxyphenyl)ethanone

2-[(2S,3S)-2-benzoyl-2,3-dihydro-1-benzofuran-3-yl]-1-(4-ethoxyphenyl)ethanone (PubChem CID 102479970) has the molecular formula C25H22O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is 2-[(2S,3S)-2-benzoyl-2,3-dihydro-1-benzofuran-3-yl]-1-(4-ethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[(2S,3S)-2-benzoyl-2,3-dihydro-1-benzofuran-3-yl]-1-(4-ethoxyphenyl)ethanone
PubChem CID102479970
Molecular FormulaC25H22O4
Molecular Weight386.45 g/mol
Exact Mass386.15
IUPAC Name2-[(2S,3S)-2-benzoyl-2,3-dihydro-1-benzofuran-3-yl]-1-(4-ethoxyphenyl)ethanone
SMILESCCOc1ccc(C(=O)C[C@H]2c3ccccc3O[C@@H]2C(=O)c2ccccc2)cc1
InChIInChI=1S/C25H22O4/c1-2-28-19-14-12-17(13-15-19)22(26)16-21-20-10-6-7-11-23(20)29-25(21)24(27)18-8-4-3-5-9-18/h3-15,21,25H,2,16H2,1H3/t21-,25-/m0/s1
InChIKeyDBHRMUWPAVMZIH-OFVILXPXSA-N
XLogP5.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.45
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(2S,3S)-2-benzoyl-2,3-dihydro-1-benzofuran-3-yl]-1-(4-ethoxyphenyl)ethanone with MolForge

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Related Compounds

ethyl (2S,3S)-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxylate
CID 102479968
ethyl (2S,3S)-7-methyl-3-phenacyl-2,3-dihydro-1-benzofuran-2-carboxylate
CID 102479971
2-[(2S,3S)-2-acetyl-5-methyl-2,3-dihydro-1-benzofuran-3-yl]-1-phenylethanone
CID 102435862
benzamide;1,4-diethoxybenzene
CID 162120306
4-ethoxy-N-ethyl-N-phenylbenzamide
CID 721190
4-ethoxy-N-(4-ethoxyphenyl)-N-phenylaniline
CID 18996804
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-benzoylbenzoate
CID 7203723
[2-(4-ethoxyphenyl)cyclopropyl]-phenylmethanone
CID 14939960
N-[1-(4-ethoxyphenyl)ethylideneamino]benzamide
CID 912000
(4-ethoxyphenyl)-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
CID 63410560
1-(4-ethoxyphenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 18428766
4-(4-ethoxyphenyl)-1-phenylbut-3-yn-1-one
CID 141403546

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-2-benzoyl-2,3-dihydro-1-benzofuran-3-yl]-1-(4-ethoxyphenyl)ethanone?
The IUPAC name of 2-[(2S,3S)-2-benzoyl-2,3-dihydro-1-benzofuran-3-yl]-1-(4-ethoxyphenyl)ethanone (CID 102479970) is 2-[(2S,3S)-2-benzoyl-2,3-dihydro-1-benzofuran-3-yl]-1-(4-ethoxyphenyl)ethanone.
What is the SMILES notation for 2-[(2S,3S)-2-benzoyl-2,3-dihydro-1-benzofuran-3-yl]-1-(4-ethoxyphenyl)ethanone?
The canonical SMILES for 2-[(2S,3S)-2-benzoyl-2,3-dihydro-1-benzofuran-3-yl]-1-(4-ethoxyphenyl)ethanone is CCOc1ccc(C(=O)C[C@H]2c3ccccc3O[C@@H]2C(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[(2S,3S)-2-benzoyl-2,3-dihydro-1-benzofuran-3-yl]-1-(4-ethoxyphenyl)ethanone?
The InChIKey is DBHRMUWPAVMZIH-OFVILXPXSA-N. The full InChI is InChI=1S/C25H22O4/c1-2-28-19-14-12-17(13-15-19)22(26)16-21-20-10-6-7-11-23(20)29-25(21)24(27)18-8-4-3-5-9-18/h3-15,21,25H,2,16H2,1H3/t21-,25-/m0/s1.
What are the key properties of 2-[(2S,3S)-2-benzoyl-2,3-dihydro-1-benzofuran-3-yl]-1-(4-ethoxyphenyl)ethanone?
2-[(2S,3S)-2-benzoyl-2,3-dihydro-1-benzofuran-3-yl]-1-(4-ethoxyphenyl)ethanone has a molecular weight of 386.45 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S)-2-benzoyl-2,3-dihydro-1-benzofuran-3-yl]-1-(4-ethoxyphenyl)ethanone is sourced from PubChem (CID 102479970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).