(3S)-3-[(3,4-dimethoxyphenyl)methyl]-3H-2-benzofuran-1-one

C17H16O4 — CID 42629980

IUPAC(3S)-3-[(3,4-dimethoxyphenyl)methyl]-3H-2-benzofuran-1-one
SMILESCOc1ccc(C[C@@H]2OC(=O)c3ccccc32)cc1OC
InChIInChI=1S/C17H16O4/c1-19-14-8-7-11(10-16(14)20-2)9-15-12-5-3-4-6-13(12)17(18)21-15/h3-8,10,15H,9H2,1-2H3/t15-/m0/s1
InChIKeyMKYGGTKVINYUIC-HNNXBMFYSA-N
MW284.31 g/mol
LogP3.16
Rot. Bonds4

About (3S)-3-[(3,4-dimethoxyphenyl)methyl]-3H-2-benzofuran-1-one

(3S)-3-[(3,4-dimethoxyphenyl)methyl]-3H-2-benzofuran-1-one (PubChem CID 42629980) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is (3S)-3-[(3,4-dimethoxyphenyl)methyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S)-3-[(3,4-dimethoxyphenyl)methyl]-3H-2-benzofuran-1-one
PubChem CID42629980
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Name(3S)-3-[(3,4-dimethoxyphenyl)methyl]-3H-2-benzofuran-1-one
SMILESCOc1ccc(C[C@@H]2OC(=O)c3ccccc32)cc1OC
InChIInChI=1S/C17H16O4/c1-19-14-8-7-11(10-16(14)20-2)9-15-12-5-3-4-6-13(12)17(18)21-15/h3-8,10,15H,9H2,1-2H3/t15-/m0/s1
InChIKeyMKYGGTKVINYUIC-HNNXBMFYSA-N
XLogP3.16
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-methoxy-3-[(4-methoxyphenyl)methyl]-3H-2-benzofuran-1-one
CID 132915596
(3S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3H-2-benzofuran-1-one
CID 42630101
(3S)-3-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydrochromen-4-one
CID 139085157
3-(3,4,5-trimethoxyphenyl)-3H-2-benzofuran-1-one
CID 59921138
N-(3-chloro-4-methoxyphenyl)-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide
CID 26735813
4-[(5-methoxy-3-oxo-1H-2-benzofuran-1-yl)methyl]benzoic acid
CID 70516068
N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide
CID 95282118
2-benzyl-3-(2-methoxyphenyl)-4-methyl-2H-furan-5-one
CID 154714231
5-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 10334619
3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one
CID 177381139
(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-[(1R)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide
CID 40911259
2-[(3,4-dimethoxyphenyl)methyl]-1,3-dioxolane
CID 24727770

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3,4-dimethoxyphenyl)methyl]-3H-2-benzofuran-1-one?
The IUPAC name of (3S)-3-[(3,4-dimethoxyphenyl)methyl]-3H-2-benzofuran-1-one (CID 42629980) is (3S)-3-[(3,4-dimethoxyphenyl)methyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for (3S)-3-[(3,4-dimethoxyphenyl)methyl]-3H-2-benzofuran-1-one?
The canonical SMILES for (3S)-3-[(3,4-dimethoxyphenyl)methyl]-3H-2-benzofuran-1-one is COc1ccc(C[C@@H]2OC(=O)c3ccccc32)cc1OC.
What is the InChIKey of (3S)-3-[(3,4-dimethoxyphenyl)methyl]-3H-2-benzofuran-1-one?
The InChIKey is MKYGGTKVINYUIC-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H16O4/c1-19-14-8-7-11(10-16(14)20-2)9-15-12-5-3-4-6-13(12)17(18)21-15/h3-8,10,15H,9H2,1-2H3/t15-/m0/s1.
What are the key properties of (3S)-3-[(3,4-dimethoxyphenyl)methyl]-3H-2-benzofuran-1-one?
(3S)-3-[(3,4-dimethoxyphenyl)methyl]-3H-2-benzofuran-1-one has a molecular weight of 284.31 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3,4-dimethoxyphenyl)methyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 42629980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).