4-(chloromethyl)-7-hydroxy-5-methylchromen-2-one;2-(6-hydroxy-4-methyl-1-benzofuran-3-yl)acetic acid;5-methylbenzene-1,3-diol;methyl 2-(6-hydroxy-4-methyl-1-benzofuran-3-yl)acetate;methyl 2-(6-hydroxy-4-methyl-2,3-dihydro-1-benzofuran-3-yl)acetate;methyl 2-[4-methyl-6-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C75H74ClF3O21 — CID 158409387

About 4-(chloromethyl)-7-hydroxy-5-methylchromen-2-one;2-(6-hydroxy-4-methyl-1-benzofuran-3-yl)acetic acid;5-methylbenzene-1,3-diol;methyl 2-(6-hydroxy-4-methyl-1-benzofuran-3-yl)acetate;methyl 2-(6-hydroxy-4-methyl-2,3-dihydro-1-benzofuran-3-yl)acetate;methyl 2-[4-methyl-6-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

4-(chloromethyl)-7-hydroxy-5-methylchromen-2-one;2-(6-hydroxy-4-methyl-1-benzofuran-3-yl)acetic acid;5-methylbenzene-1,3-diol;methyl 2-(6-hydroxy-4-methyl-1-benzofuran-3-yl)acetate;methyl 2-(6-hydroxy-4-methyl-2,3-dihydro-1-benzofuran-3-yl)acetate;methyl 2-[4-methyl-6-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 158409387) has the molecular formula C75H74ClF3O21 and a molecular weight of 1403.84 g/mol. Its IUPAC name is 4-(chloromethyl)-7-hydroxy-5-methylchromen-2-one;2-(6-hydroxy-4-methyl-1-benzofuran-3-yl)acetic acid;5-methylbenzene-1,3-diol;methyl 2-(6-hydroxy-4-methyl-1-benzofuran-3-yl)acetate;methyl 2-(6-hydroxy-4-methyl-2,3-dihydro-1-benzofuran-3-yl)acetate;methyl 2-[4-methyl-6-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

• Compound Name: 4-(chloromethyl)-7-hydroxy-5-methylchromen-2-one;2-(6-hydroxy-4-methyl-1-benzofuran-3-yl)acetic acid;5-methylbenzene-1,3-diol;methyl 2-(6-hydroxy-4-methyl-1-benzofuran-3-yl)acetate;methyl 2-(6-hydroxy-4-methyl-2,3-dihydro-1-benzofuran-3-yl)acetate;methyl 2-[4-methyl-6-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• PubChem CID: 158409387
• Molecular Formula: C75H74ClF3O21
• Molecular Weight: 1403.84 g/mol
• Exact Mass: 1402.44
• IUPAC Name: 4-(chloromethyl)-7-hydroxy-5-methylchromen-2-one;2-(6-hydroxy-4-methyl-1-benzofuran-3-yl)acetic acid;5-methylbenzene-1,3-diol;methyl 2-(6-hydroxy-4-methyl-1-benzofuran-3-yl)acetate;methyl 2-(6-hydroxy-4-methyl-2,3-dihydro-1-benzofuran-3-yl)acetate;methyl 2-[4-methyl-6-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• SMILES: COC(=O)CC1COc2cc(O)cc(C)c21.COC(=O)CC1COc2cc(OC3CCc4c3cccc4C(F)(F)F)cc(C)c21.COC(=O)Cc1coc2cc(O)cc(C)c12.Cc1cc(O)cc(O)c1.Cc1cc(O)cc2oc(=O)cc(CCl)c12.Cc1cc(O)cc2occ(CC(=O)O)c12
• InChI: InChI=1S/C22H21F3O4.C12H14O4.C12H12O4.C11H9ClO3.C11H10O4.C7H8O2/c1-12-8-14(10-19-21(12)13(11-28-19)9-20(26)27-2)29-18-7-6-15-16(18)4-3-5-17(15)22(23,24)25;2*1-7-3-9(13)5-10-12(7)8(6-16-10)4-11(14)15-2;1-6-2-8(13)4-9-11(6)7(5-12)3-10(14)15-9;1-6-2-8(12)4-9-11(6)7(5-15-9)3-10(13)14;1-5-2-6(8)4-7(9)3-5/h3-5,8,10,13,18H,6-7,9,11H2,1-2H3;3,5,8,13H,4,6H2,1-2H3;3,5-6,13H,4H2,1-2H3;2-4,13H,5H2,1H3;2,4-5,12H,3H2,1H3,(H,13,14);2-4,8-9H,1H3
• InChIKey: GZCLVINYUKCJJC-UHFFFAOYSA-N
• XLogP: 15.05
• TPSA: 321.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 11
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1403.84
LogP ≤ 5	15.05
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-7-hydroxy-5-methylchromen-2-one;2-(6-hydroxy-4-methyl-1-benzofuran-3-yl)acetic acid;5-methylbenzene-1,3-diol;methyl 2-(6-hydroxy-4-methyl-1-benzofuran-3-yl)acetate;methyl 2-(6-hydroxy-4-methyl-2,3-dihydro-1-benzofuran-3-yl)acetate;methyl 2-[4-methyl-6-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The IUPAC name of 4-(chloromethyl)-7-hydroxy-5-methylchromen-2-one;2-(6-hydroxy-4-methyl-1-benzofuran-3-yl)acetic acid;5-methylbenzene-1,3-diol;methyl 2-(6-hydroxy-4-methyl-1-benzofuran-3-yl)acetate;methyl 2-(6-hydroxy-4-methyl-2,3-dihydro-1-benzofuran-3-yl)acetate;methyl 2-[4-methyl-6-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 158409387) is 4-(chloromethyl)-7-hydroxy-5-methylchromen-2-one;2-(6-hydroxy-4-methyl-1-benzofuran-3-yl)acetic acid;5-methylbenzene-1,3-diol;methyl 2-(6-hydroxy-4-methyl-1-benzofuran-3-yl)acetate;methyl 2-(6-hydroxy-4-methyl-2,3-dihydro-1-benzofuran-3-yl)acetate;methyl 2-[4-methyl-6-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

What is the SMILES notation for 4-(chloromethyl)-7-hydroxy-5-methylchromen-2-one;2-(6-hydroxy-4-methyl-1-benzofuran-3-yl)acetic acid;5-methylbenzene-1,3-diol;methyl 2-(6-hydroxy-4-methyl-1-benzofuran-3-yl)acetate;methyl 2-(6-hydroxy-4-methyl-2,3-dihydro-1-benzofuran-3-yl)acetate;methyl 2-[4-methyl-6-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The canonical SMILES for 4-(chloromethyl)-7-hydroxy-5-methylchromen-2-one;2-(6-hydroxy-4-methyl-1-benzofuran-3-yl)acetic acid;5-methylbenzene-1,3-diol;methyl 2-(6-hydroxy-4-methyl-1-benzofuran-3-yl)acetate;methyl 2-(6-hydroxy-4-methyl-2,3-dihydro-1-benzofuran-3-yl)acetate;methyl 2-[4-methyl-6-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)CC1COc2cc(O)cc(C)c21.COC(=O)CC1COc2cc(OC3CCc4c3cccc4C(F)(F)F)cc(C)c21.COC(=O)Cc1coc2cc(O)cc(C)c12.Cc1cc(O)cc(O)c1.Cc1cc(O)cc2oc(=O)cc(CCl)c12.Cc1cc(O)cc2occ(CC(=O)O)c12.

What is the InChIKey of 4-(chloromethyl)-7-hydroxy-5-methylchromen-2-one;2-(6-hydroxy-4-methyl-1-benzofuran-3-yl)acetic acid;5-methylbenzene-1,3-diol;methyl 2-(6-hydroxy-4-methyl-1-benzofuran-3-yl)acetate;methyl 2-(6-hydroxy-4-methyl-2,3-dihydro-1-benzofuran-3-yl)acetate;methyl 2-[4-methyl-6-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The InChIKey is GZCLVINYUKCJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3O4.C12H14O4.C12H12O4.C11H9ClO3.C11H10O4.C7H8O2/c1-12-8-14(10-19-21(12)13(11-28-19)9-20(26)27-2)29-18-7-6-15-16(18)4-3-5-17(15)22(23,24)25;2*1-7-3-9(13)5-10-12(7)8(6-16-10)4-11(14)15-2;1-6-2-8(13)4-9-11(6)7(5-12)3-10(14)15-9;1-6-2-8(12)4-9-11(6)7(5-15-9)3-10(13)14;1-5-2-6(8)4-7(9)3-5/h3-5,8,10,13,18H,6-7,9,11H2,1-2H3;3,5,8,13H,4,6H2,1-2H3;3,5-6,13H,4H2,1-2H3;2-4,13H,5H2,1H3;2,4-5,12H,3H2,1H3,(H,13,14);2-4,8-9H,1H3.

What are the key properties of 4-(chloromethyl)-7-hydroxy-5-methylchromen-2-one;2-(6-hydroxy-4-methyl-1-benzofuran-3-yl)acetic acid;5-methylbenzene-1,3-diol;methyl 2-(6-hydroxy-4-methyl-1-benzofuran-3-yl)acetate;methyl 2-(6-hydroxy-4-methyl-2,3-dihydro-1-benzofuran-3-yl)acetate;methyl 2-[4-methyl-6-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

4-(chloromethyl)-7-hydroxy-5-methylchromen-2-one;2-(6-hydroxy-4-methyl-1-benzofuran-3-yl)acetic acid;5-methylbenzene-1,3-diol;methyl 2-(6-hydroxy-4-methyl-1-benzofuran-3-yl)acetate;methyl 2-(6-hydroxy-4-methyl-2,3-dihydro-1-benzofuran-3-yl)acetate;methyl 2-[4-methyl-6-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 1403.84 g/mol, XLogP of 15.05, 11 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(chloromethyl)-7-hydroxy-5-methylchromen-2-one;2-(6-hydroxy-4-methyl-1-benzofuran-3-yl)acetic acid;5-methylbenzene-1,3-diol;methyl 2-(6-hydroxy-4-methyl-1-benzofuran-3-yl)acetate;methyl 2-(6-hydroxy-4-methyl-2,3-dihydro-1-benzofuran-3-yl)acetate;methyl 2-[4-methyl-6-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 158409387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).