1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-methylpentane-1,4-dione

C16H20O4 — CID 115349529

IUPAC1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-methylpentane-1,4-dione
SMILESCOc1cc2c(cc1C(=O)C(C)CC(C)=O)OC(C)C2
InChIInChI=1S/C16H20O4/c1-9(5-10(2)17)16(18)13-8-14-12(6-11(3)20-14)7-15(13)19-4/h7-9,11H,5-6H2,1-4H3
InChIKeyGTNIWLXAVFFCNG-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.82
Rot. Bonds5

About 1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-methylpentane-1,4-dione

1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-methylpentane-1,4-dione (PubChem CID 115349529) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-methylpentane-1,4-dione.

Molecular Properties

Compound Name1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-methylpentane-1,4-dione
PubChem CID115349529
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-methylpentane-1,4-dione
SMILESCOc1cc2c(cc1C(=O)C(C)CC(C)=O)OC(C)C2
InChIInChI=1S/C16H20O4/c1-9(5-10(2)17)16(18)13-8-14-12(6-11(3)20-14)7-15(13)19-4/h7-9,11H,5-6H2,1-4H3
InChIKeyGTNIWLXAVFFCNG-UHFFFAOYSA-N
XLogP2.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-methylpentane-1,4-dione with MolForge

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Related Compounds

1-(6-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)ethanone
CID 83882744
2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)acetic acid
CID 83890473
3-(dimethylamino)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanoic acid
CID 115350104
methyl 3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-3-(methylamino)propanoate
CID 115350139
(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-carboxylate
CID 7874317
1-[2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)cyclopropyl]ethanone
CID 113291875
1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-4-methylpentan-1-ol
CID 115349956
methyl 2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(methylamino)acetate
CID 113291917
3-(ethylamino)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanoic acid
CID 115350135
(2R)-2-amino-N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]propanamide;hydrochloride
CID 120873345
ethyl 2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]propanoate
CID 115282644
3-formamido-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanoic acid
CID 115349462

Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-methylpentane-1,4-dione?
The IUPAC name of 1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-methylpentane-1,4-dione (CID 115349529) is 1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-methylpentane-1,4-dione.
What is the SMILES notation for 1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-methylpentane-1,4-dione?
The canonical SMILES for 1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-methylpentane-1,4-dione is COc1cc2c(cc1C(=O)C(C)CC(C)=O)OC(C)C2.
What is the InChIKey of 1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-methylpentane-1,4-dione?
The InChIKey is GTNIWLXAVFFCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-9(5-10(2)17)16(18)13-8-14-12(6-11(3)20-14)7-15(13)19-4/h7-9,11H,5-6H2,1-4H3.
What are the key properties of 1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-methylpentane-1,4-dione?
1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-methylpentane-1,4-dione has a molecular weight of 276.33 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-methylpentane-1,4-dione is sourced from PubChem (CID 115349529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).