3-(3-hydroxypropyl)-2-methyl-1-benzofuran-7-ol;7-methoxy-2-methyl-1-benzofuran-3-one;3-(7-methoxy-2-methyl-1-benzofuran-3-yl)propan-1-ol;7-methoxy-2-methyl-3-prop-2-enyl-1-benzofuran;methyl 2-[(3-butyl-2-methyl-1-benzofuran-7-yl)oxy]acetate;methyl 2-[[3-(3-hydroxypropyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate;methyl 2-[[2-methyl-3-(3-methylsulfanylpropyl)-1-benzofuran-7-yl]oxy]acetate;2-[[2-methyl-3-(3-methylsulfanylpropyl)-1-benzofuran-7-yl]oxy]acetic acid

C110H130O28S2 — CID 159699992

IUPAC3-(3-hydroxypropyl)-2-methyl-1-benzofuran-7-ol;7-methoxy-2-methyl-1-benzofuran-3-one;3-(7-methoxy-2-methyl-1-benzofuran-3-yl)propan-1-ol;7-methoxy-2-methyl-3-prop-2-enyl-1-benzofuran;methyl 2-[(3-butyl-2-methyl-1-benzofuran-7-yl)oxy]acetate;methyl 2-[[3-(3-hydroxypropyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate;methyl 2-[[2-methyl-3-(3-methylsulfanylpropyl)-1-benzofuran-7-yl]oxy]acetate;2-[[2-methyl-3-(3-methylsulfanylpropyl)-1-benzofuran-7-yl]oxy]acetic acid
SMILESC=CCc1c(C)oc2c(OC)cccc12.CCCCc1c(C)oc2c(OCC(=O)OC)cccc12.COC(=O)COc1cccc2c(CCCO)c(C)oc12.COC(=O)COc1cccc2c(CCCSC)c(C)oc12.COc1cccc2c(CCCO)c(C)oc12.COc1cccc2c1OC(C)C2=O.CSCCCc1c(C)oc2c(OCC(=O)O)cccc12.Cc1oc2c(O)cccc2c1CCCO
InChIInChI=1S/C16H20O4S.C16H20O4.C15H18O5.C15H18O4S.C13H16O3.C13H14O2.C12H14O3.C10H10O3/c1-11-12(7-5-9-21-3)13-6-4-8-14(16(13)20-11)19-10-15(17)18-2;1-4-5-7-12-11(2)20-16-13(12)8-6-9-14(16)19-10-15(17)18-3;1-10-11(6-4-8-16)12-5-3-7-13(15(12)20-10)19-9-14(17)18-2;1-10-11(6-4-8-20-2)12-5-3-7-13(15(12)19-10)18-9-14(16)17;1-9-10(6-4-8-14)11-5-3-7-12(15-2)13(11)16-9;1-4-6-10-9(2)15-13-11(10)7-5-8-12(13)14-3;1-8-9(5-3-7-13)10-4-2-6-11(14)12(10)15-8;1-6-9(11)7-4-3-5-8(12-2)10(7)13-6/h4,6,8H,5,7,9-10H2,1-3H3;6,8-9H,4-5,7,10H2,1-3H3;3,5,7,16H,4,6,8-9H2,1-2H3;3,5,7H,4,6,8-9H2,1-2H3,(H,16,17);3,5,7,14H,4,6,8H2,1-2H3;4-5,7-8H,1,6H2,2-3H3;2,4,6,13-14H,3,5,7H2,1H3;3-6H,1-2H3
InChIKeyMXMOYHNSBQNTFD-UHFFFAOYSA-N
MW1964.36 g/mol
LogP23.13
Rot. Bonds37

About 3-(3-hydroxypropyl)-2-methyl-1-benzofuran-7-ol;7-methoxy-2-methyl-1-benzofuran-3-one;3-(7-methoxy-2-methyl-1-benzofuran-3-yl)propan-1-ol;7-methoxy-2-methyl-3-prop-2-enyl-1-benzofuran;methyl 2-[(3-butyl-2-methyl-1-benzofuran-7-yl)oxy]acetate;methyl 2-[[3-(3-hydroxypropyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate;methyl 2-[[2-methyl-3-(3-methylsulfanylpropyl)-1-benzofuran-7-yl]oxy]acetate;2-[[2-methyl-3-(3-methylsulfanylpropyl)-1-benzofuran-7-yl]oxy]acetic acid

3-(3-hydroxypropyl)-2-methyl-1-benzofuran-7-ol;7-methoxy-2-methyl-1-benzofuran-3-one;3-(7-methoxy-2-methyl-1-benzofuran-3-yl)propan-1-ol;7-methoxy-2-methyl-3-prop-2-enyl-1-benzofuran;methyl 2-[(3-butyl-2-methyl-1-benzofuran-7-yl)oxy]acetate;methyl 2-[[3-(3-hydroxypropyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate;methyl 2-[[2-methyl-3-(3-methylsulfanylpropyl)-1-benzofuran-7-yl]oxy]acetate;2-[[2-methyl-3-(3-methylsulfanylpropyl)-1-benzofuran-7-yl]oxy]acetic acid (PubChem CID 159699992) has the molecular formula C110H130O28S2 and a molecular weight of 1964.36 g/mol. Its IUPAC name is 3-(3-hydroxypropyl)-2-methyl-1-benzofuran-7-ol;7-methoxy-2-methyl-1-benzofuran-3-one;3-(7-methoxy-2-methyl-1-benzofuran-3-yl)propan-1-ol;7-methoxy-2-methyl-3-prop-2-enyl-1-benzofuran;methyl 2-[(3-butyl-2-methyl-1-benzofuran-7-yl)oxy]acetate;methyl 2-[[3-(3-hydroxypropyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate;methyl 2-[[2-methyl-3-(3-methylsulfanylpropyl)-1-benzofuran-7-yl]oxy]acetate;2-[[2-methyl-3-(3-methylsulfanylpropyl)-1-benzofuran-7-yl]oxy]acetic acid.

Molecular Properties

Compound Name3-(3-hydroxypropyl)-2-methyl-1-benzofuran-7-ol;7-methoxy-2-methyl-1-benzofuran-3-one;3-(7-methoxy-2-methyl-1-benzofuran-3-yl)propan-1-ol;7-methoxy-2-methyl-3-prop-2-enyl-1-benzofuran;methyl 2-[(3-butyl-2-methyl-1-benzofuran-7-yl)oxy]acetate;methyl 2-[[3-(3-hydroxypropyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate;methyl 2-[[2-methyl-3-(3-methylsulfanylpropyl)-1-benzofuran-7-yl]oxy]acetate;2-[[2-methyl-3-(3-methylsulfanylpropyl)-1-benzofuran-7-yl]oxy]acetic acid
PubChem CID159699992
Molecular FormulaC110H130O28S2
Molecular Weight1964.36 g/mol
Exact Mass1962.82
IUPAC Name3-(3-hydroxypropyl)-2-methyl-1-benzofuran-7-ol;7-methoxy-2-methyl-1-benzofuran-3-one;3-(7-methoxy-2-methyl-1-benzofuran-3-yl)propan-1-ol;7-methoxy-2-methyl-3-prop-2-enyl-1-benzofuran;methyl 2-[(3-butyl-2-methyl-1-benzofuran-7-yl)oxy]acetate;methyl 2-[[3-(3-hydroxypropyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate;methyl 2-[[2-methyl-3-(3-methylsulfanylpropyl)-1-benzofuran-7-yl]oxy]acetate;2-[[2-methyl-3-(3-methylsulfanylpropyl)-1-benzofuran-7-yl]oxy]acetic acid
SMILESC=CCc1c(C)oc2c(OC)cccc12.CCCCc1c(C)oc2c(OCC(=O)OC)cccc12.COC(=O)COc1cccc2c(CCCO)c(C)oc12.COC(=O)COc1cccc2c(CCCSC)c(C)oc12.COc1cccc2c(CCCO)c(C)oc12.COc1cccc2c1OC(C)C2=O.CSCCCc1c(C)oc2c(OCC(=O)O)cccc12.Cc1oc2c(O)cccc2c1CCCO
InChIInChI=1S/C16H20O4S.C16H20O4.C15H18O5.C15H18O4S.C13H16O3.C13H14O2.C12H14O3.C10H10O3/c1-11-12(7-5-9-21-3)13-6-4-8-14(16(13)20-11)19-10-15(17)18-2;1-4-5-7-12-11(2)20-16-13(12)8-6-9-14(16)19-10-15(17)18-3;1-10-11(6-4-8-16)12-5-3-7-13(15(12)20-10)19-9-14(17)18-2;1-10-11(6-4-8-20-2)12-5-3-7-13(15(12)19-10)18-9-14(16)17;1-9-10(6-4-8-14)11-5-3-7-12(15-2)13(11)16-9;1-4-6-10-9(2)15-13-11(10)7-5-8-12(13)14-3;1-8-9(5-3-7-13)10-4-2-6-11(14)12(10)15-8;1-6-9(11)7-4-3-5-8(12-2)10(7)13-6/h4,6,8H,5,7,9-10H2,1-3H3;6,8-9H,4-5,7,10H2,1-3H3;3,5,7,16H,4,6,8-9H2,1-2H3;3,5,7H,4,6,8-9H2,1-2H3,(H,16,17);3,5,7,14H,4,6,8H2,1-2H3;4-5,7-8H,1,6H2,2-3H3;2,4,6,13-14H,3,5,7H2,1H3;3-6H,1-2H3
InChIKeyMXMOYHNSBQNTFD-UHFFFAOYSA-N
XLogP23.13
TPSA380.01 Ų
H-Bond Donors5
H-Bond Acceptors29
Rotatable Bonds37
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001964.36
LogP ≤ 523.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-(3-hydroxypropyl)-2-methyl-1-benzofuran-7-ol;7-methoxy-2-methyl-1-benzofuran-3-one;3-(7-methoxy-2-methyl-1-benzofuran-3-yl)propan-1-ol;7-methoxy-2-methyl-3-prop-2-enyl-1-benzofuran;methyl 2-[(3-butyl-2-methyl-1-benzofuran-7-yl)oxy]acetate;methyl 2-[[3-(3-hydroxypropyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate;methyl 2-[[2-methyl-3-(3-methylsulfanylpropyl)-1-benzofuran-7-yl]oxy]acetate;2-[[2-methyl-3-(3-methylsulfanylpropyl)-1-benzofuran-7-yl]oxy]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-(hydroxymethyl)-3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetic acid;methyl 2-[[2-(hydroxymethyl)-3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetate
CID 54205343
3-(2-hydroxyethyl)-2-methyl-1-benzofuran-7-ol;methyl 2-[[3-(2-azidoethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate
CID 91305588
2-[[3-(methanesulfonamidomethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetic acid;methyl 2-[[3-(methanesulfonamidomethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate
CID 91562799
3-(2-hydroxyethyl)-2-prop-2-enyl-1-benzofuran-7-ol;7-methoxy-2-prop-2-enyl-1-benzofuran-3-one;methyl 2-[[3-(2-hydroxyethyl)-2-prop-2-enyl-1-benzofuran-7-yl]oxy]acetate;methyl 2-(7-hydroxy-2-prop-2-enyl-1-benzofuran-3-yl)acetate;methyl 7-methoxy-3-oxo-1-benzofuran-2-carboxylate;methyl 7-methoxy-3-oxo-2-prop-2-enyl-1-benzofuran-2-carboxylate;methyl 2-(7-methoxy-2-prop-2-enyl-1-benzofuran-3-yl)acetate;methyl 2-[[3-(2-phosphanyloxyethyl)-2-prop-2-enyl-1-benzofuran-7-yl]oxy]acetate;tritium monohydride
CID 158903809
actinium;[7-(2-methoxy-2-oxoethoxy)-2-methyl-1-benzofuran-3-yl]methylazanide
CID 20708391
methyl 2-[[3-(2-azidoethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate
CID 20708432
2-[[3-(acetamidomethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetic acid
CID 18351746
methyl 2-[[3-(2-hydroxyethyl)-2-[(E)-prop-1-enyl]-1-benzofuran-7-yl]oxy]acetate
CID 11266259
2-[[3-[2-(benzenesulfonamido)ethyl]-2-methyl-1-benzofuran-7-yl]oxy]acetic acid
CID 18351711
1,3-dihydroxy-5-methoxy-4-prop-2-enylxanthen-9-one
CID 20824988
2-[[3-[2-(2,2-diphenylethylsulfonylamino)ethyl]-2-methyl-1-benzofuran-7-yl]oxy]acetic acid
CID 15908545
2-[[3-(2-benzhydrylsulfanylethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate
CID 18351565

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypropyl)-2-methyl-1-benzofuran-7-ol;7-methoxy-2-methyl-1-benzofuran-3-one;3-(7-methoxy-2-methyl-1-benzofuran-3-yl)propan-1-ol;7-methoxy-2-methyl-3-prop-2-enyl-1-benzofuran;methyl 2-[(3-butyl-2-methyl-1-benzofuran-7-yl)oxy]acetate;methyl 2-[[3-(3-hydroxypropyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate;methyl 2-[[2-methyl-3-(3-methylsulfanylpropyl)-1-benzofuran-7-yl]oxy]acetate;2-[[2-methyl-3-(3-methylsulfanylpropyl)-1-benzofuran-7-yl]oxy]acetic acid?
The IUPAC name of 3-(3-hydroxypropyl)-2-methyl-1-benzofuran-7-ol;7-methoxy-2-methyl-1-benzofuran-3-one;3-(7-methoxy-2-methyl-1-benzofuran-3-yl)propan-1-ol;7-methoxy-2-methyl-3-prop-2-enyl-1-benzofuran;methyl 2-[(3-butyl-2-methyl-1-benzofuran-7-yl)oxy]acetate;methyl 2-[[3-(3-hydroxypropyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate;methyl 2-[[2-methyl-3-(3-methylsulfanylpropyl)-1-benzofuran-7-yl]oxy]acetate;2-[[2-methyl-3-(3-methylsulfanylpropyl)-1-benzofuran-7-yl]oxy]acetic acid (CID 159699992) is 3-(3-hydroxypropyl)-2-methyl-1-benzofuran-7-ol;7-methoxy-2-methyl-1-benzofuran-3-one;3-(7-methoxy-2-methyl-1-benzofuran-3-yl)propan-1-ol;7-methoxy-2-methyl-3-prop-2-enyl-1-benzofuran;methyl 2-[(3-butyl-2-methyl-1-benzofuran-7-yl)oxy]acetate;methyl 2-[[3-(3-hydroxypropyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate;methyl 2-[[2-methyl-3-(3-methylsulfanylpropyl)-1-benzofuran-7-yl]oxy]acetate;2-[[2-methyl-3-(3-methylsulfanylpropyl)-1-benzofuran-7-yl]oxy]acetic acid.
What is the SMILES notation for 3-(3-hydroxypropyl)-2-methyl-1-benzofuran-7-ol;7-methoxy-2-methyl-1-benzofuran-3-one;3-(7-methoxy-2-methyl-1-benzofuran-3-yl)propan-1-ol;7-methoxy-2-methyl-3-prop-2-enyl-1-benzofuran;methyl 2-[(3-butyl-2-methyl-1-benzofuran-7-yl)oxy]acetate;methyl 2-[[3-(3-hydroxypropyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate;methyl 2-[[2-methyl-3-(3-methylsulfanylpropyl)-1-benzofuran-7-yl]oxy]acetate;2-[[2-methyl-3-(3-methylsulfanylpropyl)-1-benzofuran-7-yl]oxy]acetic acid?
The canonical SMILES for 3-(3-hydroxypropyl)-2-methyl-1-benzofuran-7-ol;7-methoxy-2-methyl-1-benzofuran-3-one;3-(7-methoxy-2-methyl-1-benzofuran-3-yl)propan-1-ol;7-methoxy-2-methyl-3-prop-2-enyl-1-benzofuran;methyl 2-[(3-butyl-2-methyl-1-benzofuran-7-yl)oxy]acetate;methyl 2-[[3-(3-hydroxypropyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate;methyl 2-[[2-methyl-3-(3-methylsulfanylpropyl)-1-benzofuran-7-yl]oxy]acetate;2-[[2-methyl-3-(3-methylsulfanylpropyl)-1-benzofuran-7-yl]oxy]acetic acid is C=CCc1c(C)oc2c(OC)cccc12.CCCCc1c(C)oc2c(OCC(=O)OC)cccc12.COC(=O)COc1cccc2c(CCCO)c(C)oc12.COC(=O)COc1cccc2c(CCCSC)c(C)oc12.COc1cccc2c(CCCO)c(C)oc12.COc1cccc2c1OC(C)C2=O.CSCCCc1c(C)oc2c(OCC(=O)O)cccc12.Cc1oc2c(O)cccc2c1CCCO.
What is the InChIKey of 3-(3-hydroxypropyl)-2-methyl-1-benzofuran-7-ol;7-methoxy-2-methyl-1-benzofuran-3-one;3-(7-methoxy-2-methyl-1-benzofuran-3-yl)propan-1-ol;7-methoxy-2-methyl-3-prop-2-enyl-1-benzofuran;methyl 2-[(3-butyl-2-methyl-1-benzofuran-7-yl)oxy]acetate;methyl 2-[[3-(3-hydroxypropyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate;methyl 2-[[2-methyl-3-(3-methylsulfanylpropyl)-1-benzofuran-7-yl]oxy]acetate;2-[[2-methyl-3-(3-methylsulfanylpropyl)-1-benzofuran-7-yl]oxy]acetic acid?
The InChIKey is MXMOYHNSBQNTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4S.C16H20O4.C15H18O5.C15H18O4S.C13H16O3.C13H14O2.C12H14O3.C10H10O3/c1-11-12(7-5-9-21-3)13-6-4-8-14(16(13)20-11)19-10-15(17)18-2;1-4-5-7-12-11(2)20-16-13(12)8-6-9-14(16)19-10-15(17)18-3;1-10-11(6-4-8-16)12-5-3-7-13(15(12)20-10)19-9-14(17)18-2;1-10-11(6-4-8-20-2)12-5-3-7-13(15(12)19-10)18-9-14(16)17;1-9-10(6-4-8-14)11-5-3-7-12(15-2)13(11)16-9;1-4-6-10-9(2)15-13-11(10)7-5-8-12(13)14-3;1-8-9(5-3-7-13)10-4-2-6-11(14)12(10)15-8;1-6-9(11)7-4-3-5-8(12-2)10(7)13-6/h4,6,8H,5,7,9-10H2,1-3H3;6,8-9H,4-5,7,10H2,1-3H3;3,5,7,16H,4,6,8-9H2,1-2H3;3,5,7H,4,6,8-9H2,1-2H3,(H,16,17);3,5,7,14H,4,6,8H2,1-2H3;4-5,7-8H,1,6H2,2-3H3;2,4,6,13-14H,3,5,7H2,1H3;3-6H,1-2H3.
What are the key properties of 3-(3-hydroxypropyl)-2-methyl-1-benzofuran-7-ol;7-methoxy-2-methyl-1-benzofuran-3-one;3-(7-methoxy-2-methyl-1-benzofuran-3-yl)propan-1-ol;7-methoxy-2-methyl-3-prop-2-enyl-1-benzofuran;methyl 2-[(3-butyl-2-methyl-1-benzofuran-7-yl)oxy]acetate;methyl 2-[[3-(3-hydroxypropyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate;methyl 2-[[2-methyl-3-(3-methylsulfanylpropyl)-1-benzofuran-7-yl]oxy]acetate;2-[[2-methyl-3-(3-methylsulfanylpropyl)-1-benzofuran-7-yl]oxy]acetic acid?
3-(3-hydroxypropyl)-2-methyl-1-benzofuran-7-ol;7-methoxy-2-methyl-1-benzofuran-3-one;3-(7-methoxy-2-methyl-1-benzofuran-3-yl)propan-1-ol;7-methoxy-2-methyl-3-prop-2-enyl-1-benzofuran;methyl 2-[(3-butyl-2-methyl-1-benzofuran-7-yl)oxy]acetate;methyl 2-[[3-(3-hydroxypropyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate;methyl 2-[[2-methyl-3-(3-methylsulfanylpropyl)-1-benzofuran-7-yl]oxy]acetate;2-[[2-methyl-3-(3-methylsulfanylpropyl)-1-benzofuran-7-yl]oxy]acetic acid has a molecular weight of 1964.36 g/mol, XLogP of 23.13, 37 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypropyl)-2-methyl-1-benzofuran-7-ol;7-methoxy-2-methyl-1-benzofuran-3-one;3-(7-methoxy-2-methyl-1-benzofuran-3-yl)propan-1-ol;7-methoxy-2-methyl-3-prop-2-enyl-1-benzofuran;methyl 2-[(3-butyl-2-methyl-1-benzofuran-7-yl)oxy]acetate;methyl 2-[[3-(3-hydroxypropyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate;methyl 2-[[2-methyl-3-(3-methylsulfanylpropyl)-1-benzofuran-7-yl]oxy]acetate;2-[[2-methyl-3-(3-methylsulfanylpropyl)-1-benzofuran-7-yl]oxy]acetic acid is sourced from PubChem (CID 159699992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).