[4-(dimethylamino)-6,7-dihydro-5H-1-benzofuran-4-yl]methyl 3,4,5-trimethoxybenzoate

C21H27NO6 — CID 67801430

IUPAC[4-(dimethylamino)-6,7-dihydro-5H-1-benzofuran-4-yl]methyl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCC2(N(C)C)CCCc3occc32)cc(OC)c1OC
InChIInChI=1S/C21H27NO6/c1-22(2)21(9-6-7-16-15(21)8-10-27-16)13-28-20(23)14-11-17(24-3)19(26-5)18(12-14)25-4/h8,10-12H,6-7,9,13H2,1-5H3
InChIKeyDRAOJIIIFTVWNO-UHFFFAOYSA-N
MW389.45 g/mol
LogP3.26
Rot. Bonds7

About [4-(dimethylamino)-6,7-dihydro-5H-1-benzofuran-4-yl]methyl 3,4,5-trimethoxybenzoate

[4-(dimethylamino)-6,7-dihydro-5H-1-benzofuran-4-yl]methyl 3,4,5-trimethoxybenzoate (PubChem CID 67801430) has the molecular formula C21H27NO6 and a molecular weight of 389.45 g/mol. Its IUPAC name is [4-(dimethylamino)-6,7-dihydro-5H-1-benzofuran-4-yl]methyl 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[4-(dimethylamino)-6,7-dihydro-5H-1-benzofuran-4-yl]methyl 3,4,5-trimethoxybenzoate
PubChem CID67801430
Molecular FormulaC21H27NO6
Molecular Weight389.45 g/mol
Exact Mass389.18
IUPAC Name[4-(dimethylamino)-6,7-dihydro-5H-1-benzofuran-4-yl]methyl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCC2(N(C)C)CCCc3occc32)cc(OC)c1OC
InChIInChI=1S/C21H27NO6/c1-22(2)21(9-6-7-16-15(21)8-10-27-16)13-28-20(23)14-11-17(24-3)19(26-5)18(12-14)25-4/h8,10-12H,6-7,9,13H2,1-5H3
InChIKeyDRAOJIIIFTVWNO-UHFFFAOYSA-N
XLogP3.26
TPSA70.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)-6,7-dihydro-5H-1-benzofuran-4-yl]methyl 3,4,5-trimethoxybenzoate?
The IUPAC name of [4-(dimethylamino)-6,7-dihydro-5H-1-benzofuran-4-yl]methyl 3,4,5-trimethoxybenzoate (CID 67801430) is [4-(dimethylamino)-6,7-dihydro-5H-1-benzofuran-4-yl]methyl 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [4-(dimethylamino)-6,7-dihydro-5H-1-benzofuran-4-yl]methyl 3,4,5-trimethoxybenzoate?
The canonical SMILES for [4-(dimethylamino)-6,7-dihydro-5H-1-benzofuran-4-yl]methyl 3,4,5-trimethoxybenzoate is COc1cc(C(=O)OCC2(N(C)C)CCCc3occc32)cc(OC)c1OC.
What is the InChIKey of [4-(dimethylamino)-6,7-dihydro-5H-1-benzofuran-4-yl]methyl 3,4,5-trimethoxybenzoate?
The InChIKey is DRAOJIIIFTVWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO6/c1-22(2)21(9-6-7-16-15(21)8-10-27-16)13-28-20(23)14-11-17(24-3)19(26-5)18(12-14)25-4/h8,10-12H,6-7,9,13H2,1-5H3.
What are the key properties of [4-(dimethylamino)-6,7-dihydro-5H-1-benzofuran-4-yl]methyl 3,4,5-trimethoxybenzoate?
[4-(dimethylamino)-6,7-dihydro-5H-1-benzofuran-4-yl]methyl 3,4,5-trimethoxybenzoate has a molecular weight of 389.45 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)-6,7-dihydro-5H-1-benzofuran-4-yl]methyl 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 67801430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).