3-(acetyloxymethyl)-5-propan-2-yloxybenzoic acid;dimethyl 5-hydroxybenzene-1,3-dicarboxylate;dimethyl 5-propan-2-yloxybenzene-1,3-dicarboxylate;3-(hydroxymethyl)-5-propan-2-yloxybenzoic acid;3-(hydroxymethyl)-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide;3-methoxycarbonyl-5-propan-2-yloxybenzoic acid;methyl 3-(hydroxymethyl)-5-propan-2-yloxybenzoate;[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenyl]methyl acetate

C101H120N4O35S2 — CID 158614191

IUPAC3-(acetyloxymethyl)-5-propan-2-yloxybenzoic acid;dimethyl 5-hydroxybenzene-1,3-dicarboxylate;dimethyl 5-propan-2-yloxybenzene-1,3-dicarboxylate;3-(hydroxymethyl)-5-propan-2-yloxybenzoic acid;3-(hydroxymethyl)-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide;3-methoxycarbonyl-5-propan-2-yloxybenzoic acid;methyl 3-(hydroxymethyl)-5-propan-2-yloxybenzoate;[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenyl]methyl acetate
SMILESCC(=O)OCc1cc(OC(C)C)cc(C(=O)Nc2nccs2)c1.CC(=O)OCc1cc(OC(C)C)cc(C(=O)O)c1.CC(C)Oc1cc(CO)cc(C(=O)Nc2nccs2)c1.CC(C)Oc1cc(CO)cc(C(=O)O)c1.COC(=O)c1cc(CO)cc(OC(C)C)c1.COC(=O)c1cc(O)cc(C(=O)OC)c1.COC(=O)c1cc(OC(C)C)cc(C(=O)O)c1.COC(=O)c1cc(OC(C)C)cc(C(=O)OC)c1
InChIInChI=1S/C16H18N2O4S.C14H16N2O3S.2C13H16O5.C12H14O5.C12H16O4.C11H14O4.C10H10O5/c1-10(2)22-14-7-12(9-21-11(3)19)6-13(8-14)15(20)18-16-17-4-5-23-16;1-9(2)19-12-6-10(8-17)5-11(7-12)13(18)16-14-15-3-4-20-14;1-8(2)18-11-6-9(12(14)16-3)5-10(7-11)13(15)17-4;1-8(2)18-12-5-10(7-17-9(3)14)4-11(6-12)13(15)16;1-7(2)17-10-5-8(11(13)14)4-9(6-10)12(15)16-3;1-8(2)16-11-5-9(7-13)4-10(6-11)12(14)15-3;1-7(2)15-10-4-8(6-12)3-9(5-10)11(13)14;1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h4-8,10H,9H2,1-3H3,(H,17,18,20);3-7,9,17H,8H2,1-2H3,(H,15,16,18);5-8H,1-4H3;4-6,8H,7H2,1-3H3,(H,15,16);4-7H,1-3H3,(H,13,14);4-6,8,13H,7H2,1-3H3;3-5,7,12H,6H2,1-2H3,(H,13,14);3-5,11H,1-2H3
InChIKeyHXEQZDOJAXZNNZ-UHFFFAOYSA-N
MW2014.20 g/mol
LogP16.54
Rot. Bonds34

About 3-(acetyloxymethyl)-5-propan-2-yloxybenzoic acid;dimethyl 5-hydroxybenzene-1,3-dicarboxylate;dimethyl 5-propan-2-yloxybenzene-1,3-dicarboxylate;3-(hydroxymethyl)-5-propan-2-yloxybenzoic acid;3-(hydroxymethyl)-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide;3-methoxycarbonyl-5-propan-2-yloxybenzoic acid;methyl 3-(hydroxymethyl)-5-propan-2-yloxybenzoate;[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenyl]methyl acetate

3-(acetyloxymethyl)-5-propan-2-yloxybenzoic acid;dimethyl 5-hydroxybenzene-1,3-dicarboxylate;dimethyl 5-propan-2-yloxybenzene-1,3-dicarboxylate;3-(hydroxymethyl)-5-propan-2-yloxybenzoic acid;3-(hydroxymethyl)-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide;3-methoxycarbonyl-5-propan-2-yloxybenzoic acid;methyl 3-(hydroxymethyl)-5-propan-2-yloxybenzoate;[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenyl]methyl acetate (PubChem CID 158614191) has the molecular formula C101H120N4O35S2 and a molecular weight of 2014.20 g/mol. Its IUPAC name is 3-(acetyloxymethyl)-5-propan-2-yloxybenzoic acid;dimethyl 5-hydroxybenzene-1,3-dicarboxylate;dimethyl 5-propan-2-yloxybenzene-1,3-dicarboxylate;3-(hydroxymethyl)-5-propan-2-yloxybenzoic acid;3-(hydroxymethyl)-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide;3-methoxycarbonyl-5-propan-2-yloxybenzoic acid;methyl 3-(hydroxymethyl)-5-propan-2-yloxybenzoate;[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenyl]methyl acetate.

Molecular Properties

Compound Name3-(acetyloxymethyl)-5-propan-2-yloxybenzoic acid;dimethyl 5-hydroxybenzene-1,3-dicarboxylate;dimethyl 5-propan-2-yloxybenzene-1,3-dicarboxylate;3-(hydroxymethyl)-5-propan-2-yloxybenzoic acid;3-(hydroxymethyl)-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide;3-methoxycarbonyl-5-propan-2-yloxybenzoic acid;methyl 3-(hydroxymethyl)-5-propan-2-yloxybenzoate;[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenyl]methyl acetate
PubChem CID158614191
Molecular FormulaC101H120N4O35S2
Molecular Weight2014.20 g/mol
Exact Mass2012.72
IUPAC Name3-(acetyloxymethyl)-5-propan-2-yloxybenzoic acid;dimethyl 5-hydroxybenzene-1,3-dicarboxylate;dimethyl 5-propan-2-yloxybenzene-1,3-dicarboxylate;3-(hydroxymethyl)-5-propan-2-yloxybenzoic acid;3-(hydroxymethyl)-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide;3-methoxycarbonyl-5-propan-2-yloxybenzoic acid;methyl 3-(hydroxymethyl)-5-propan-2-yloxybenzoate;[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenyl]methyl acetate
SMILESCC(=O)OCc1cc(OC(C)C)cc(C(=O)Nc2nccs2)c1.CC(=O)OCc1cc(OC(C)C)cc(C(=O)O)c1.CC(C)Oc1cc(CO)cc(C(=O)Nc2nccs2)c1.CC(C)Oc1cc(CO)cc(C(=O)O)c1.COC(=O)c1cc(CO)cc(OC(C)C)c1.COC(=O)c1cc(O)cc(C(=O)OC)c1.COC(=O)c1cc(OC(C)C)cc(C(=O)O)c1.COC(=O)c1cc(OC(C)C)cc(C(=O)OC)c1
InChIInChI=1S/C16H18N2O4S.C14H16N2O3S.2C13H16O5.C12H14O5.C12H16O4.C11H14O4.C10H10O5/c1-10(2)22-14-7-12(9-21-11(3)19)6-13(8-14)15(20)18-16-17-4-5-23-16;1-9(2)19-12-6-10(8-17)5-11(7-12)13(18)16-14-15-3-4-20-14;1-8(2)18-11-6-9(12(14)16-3)5-10(7-11)13(15)17-4;1-8(2)18-12-5-10(7-17-9(3)14)4-11(6-12)13(15)16;1-7(2)17-10-5-8(11(13)14)4-9(6-10)12(15)16-3;1-8(2)16-11-5-9(7-13)4-10(6-11)12(14)15-3;1-7(2)15-10-4-8(6-12)3-9(5-10)11(13)14;1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h4-8,10H,9H2,1-3H3,(H,17,18,20);3-7,9,17H,8H2,1-2H3,(H,15,16,18);5-8H,1-4H3;4-6,8H,7H2,1-3H3,(H,15,16);4-7H,1-3H3,(H,13,14);4-6,8,13H,7H2,1-3H3;3-5,7,12H,6H2,1-2H3,(H,13,14);3-5,11H,1-2H3
InChIKeyHXEQZDOJAXZNNZ-UHFFFAOYSA-N
XLogP16.54
TPSA551.81 Ų
H-Bond Donors9
H-Bond Acceptors36
Rotatable Bonds34
Heavy Atoms142
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002014.20
LogP ≤ 516.54
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze 3-(acetyloxymethyl)-5-propan-2-yloxybenzoic acid;dimethyl 5-hydroxybenzene-1,3-dicarboxylate;dimethyl 5-propan-2-yloxybenzene-1,3-dicarboxylate;3-(hydroxymethyl)-5-propan-2-yloxybenzoic acid;3-(hydroxymethyl)-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide;3-methoxycarbonyl-5-propan-2-yloxybenzoic acid;methyl 3-(hydroxymethyl)-5-propan-2-yloxybenzoate;[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenyl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(acetyloxymethyl)-5-propan-2-yloxybenzoic acid;dimethyl 5-hydroxybenzene-1,3-dicarboxylate;dimethyl 5-propan-2-yloxybenzene-1,3-dicarboxylate;3-(hydroxymethyl)-5-propan-2-yloxybenzoic acid;3-(hydroxymethyl)-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide;3-methoxycarbonyl-5-propan-2-yloxybenzoic acid;methyl 3-(hydroxymethyl)-5-propan-2-yloxybenzoate;[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenyl]methyl acetate?
The IUPAC name of 3-(acetyloxymethyl)-5-propan-2-yloxybenzoic acid;dimethyl 5-hydroxybenzene-1,3-dicarboxylate;dimethyl 5-propan-2-yloxybenzene-1,3-dicarboxylate;3-(hydroxymethyl)-5-propan-2-yloxybenzoic acid;3-(hydroxymethyl)-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide;3-methoxycarbonyl-5-propan-2-yloxybenzoic acid;methyl 3-(hydroxymethyl)-5-propan-2-yloxybenzoate;[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenyl]methyl acetate (CID 158614191) is 3-(acetyloxymethyl)-5-propan-2-yloxybenzoic acid;dimethyl 5-hydroxybenzene-1,3-dicarboxylate;dimethyl 5-propan-2-yloxybenzene-1,3-dicarboxylate;3-(hydroxymethyl)-5-propan-2-yloxybenzoic acid;3-(hydroxymethyl)-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide;3-methoxycarbonyl-5-propan-2-yloxybenzoic acid;methyl 3-(hydroxymethyl)-5-propan-2-yloxybenzoate;[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenyl]methyl acetate.
What is the SMILES notation for 3-(acetyloxymethyl)-5-propan-2-yloxybenzoic acid;dimethyl 5-hydroxybenzene-1,3-dicarboxylate;dimethyl 5-propan-2-yloxybenzene-1,3-dicarboxylate;3-(hydroxymethyl)-5-propan-2-yloxybenzoic acid;3-(hydroxymethyl)-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide;3-methoxycarbonyl-5-propan-2-yloxybenzoic acid;methyl 3-(hydroxymethyl)-5-propan-2-yloxybenzoate;[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenyl]methyl acetate?
The canonical SMILES for 3-(acetyloxymethyl)-5-propan-2-yloxybenzoic acid;dimethyl 5-hydroxybenzene-1,3-dicarboxylate;dimethyl 5-propan-2-yloxybenzene-1,3-dicarboxylate;3-(hydroxymethyl)-5-propan-2-yloxybenzoic acid;3-(hydroxymethyl)-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide;3-methoxycarbonyl-5-propan-2-yloxybenzoic acid;methyl 3-(hydroxymethyl)-5-propan-2-yloxybenzoate;[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenyl]methyl acetate is CC(=O)OCc1cc(OC(C)C)cc(C(=O)Nc2nccs2)c1.CC(=O)OCc1cc(OC(C)C)cc(C(=O)O)c1.CC(C)Oc1cc(CO)cc(C(=O)Nc2nccs2)c1.CC(C)Oc1cc(CO)cc(C(=O)O)c1.COC(=O)c1cc(CO)cc(OC(C)C)c1.COC(=O)c1cc(O)cc(C(=O)OC)c1.COC(=O)c1cc(OC(C)C)cc(C(=O)O)c1.COC(=O)c1cc(OC(C)C)cc(C(=O)OC)c1.
What is the InChIKey of 3-(acetyloxymethyl)-5-propan-2-yloxybenzoic acid;dimethyl 5-hydroxybenzene-1,3-dicarboxylate;dimethyl 5-propan-2-yloxybenzene-1,3-dicarboxylate;3-(hydroxymethyl)-5-propan-2-yloxybenzoic acid;3-(hydroxymethyl)-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide;3-methoxycarbonyl-5-propan-2-yloxybenzoic acid;methyl 3-(hydroxymethyl)-5-propan-2-yloxybenzoate;[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenyl]methyl acetate?
The InChIKey is HXEQZDOJAXZNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S.C14H16N2O3S.2C13H16O5.C12H14O5.C12H16O4.C11H14O4.C10H10O5/c1-10(2)22-14-7-12(9-21-11(3)19)6-13(8-14)15(20)18-16-17-4-5-23-16;1-9(2)19-12-6-10(8-17)5-11(7-12)13(18)16-14-15-3-4-20-14;1-8(2)18-11-6-9(12(14)16-3)5-10(7-11)13(15)17-4;1-8(2)18-12-5-10(7-17-9(3)14)4-11(6-12)13(15)16;1-7(2)17-10-5-8(11(13)14)4-9(6-10)12(15)16-3;1-8(2)16-11-5-9(7-13)4-10(6-11)12(14)15-3;1-7(2)15-10-4-8(6-12)3-9(5-10)11(13)14;1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h4-8,10H,9H2,1-3H3,(H,17,18,20);3-7,9,17H,8H2,1-2H3,(H,15,16,18);5-8H,1-4H3;4-6,8H,7H2,1-3H3,(H,15,16);4-7H,1-3H3,(H,13,14);4-6,8,13H,7H2,1-3H3;3-5,7,12H,6H2,1-2H3,(H,13,14);3-5,11H,1-2H3.
What are the key properties of 3-(acetyloxymethyl)-5-propan-2-yloxybenzoic acid;dimethyl 5-hydroxybenzene-1,3-dicarboxylate;dimethyl 5-propan-2-yloxybenzene-1,3-dicarboxylate;3-(hydroxymethyl)-5-propan-2-yloxybenzoic acid;3-(hydroxymethyl)-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide;3-methoxycarbonyl-5-propan-2-yloxybenzoic acid;methyl 3-(hydroxymethyl)-5-propan-2-yloxybenzoate;[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenyl]methyl acetate?
3-(acetyloxymethyl)-5-propan-2-yloxybenzoic acid;dimethyl 5-hydroxybenzene-1,3-dicarboxylate;dimethyl 5-propan-2-yloxybenzene-1,3-dicarboxylate;3-(hydroxymethyl)-5-propan-2-yloxybenzoic acid;3-(hydroxymethyl)-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide;3-methoxycarbonyl-5-propan-2-yloxybenzoic acid;methyl 3-(hydroxymethyl)-5-propan-2-yloxybenzoate;[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenyl]methyl acetate has a molecular weight of 2014.20 g/mol, XLogP of 16.54, 34 rotatable bonds, 9 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(acetyloxymethyl)-5-propan-2-yloxybenzoic acid;dimethyl 5-hydroxybenzene-1,3-dicarboxylate;dimethyl 5-propan-2-yloxybenzene-1,3-dicarboxylate;3-(hydroxymethyl)-5-propan-2-yloxybenzoic acid;3-(hydroxymethyl)-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide;3-methoxycarbonyl-5-propan-2-yloxybenzoic acid;methyl 3-(hydroxymethyl)-5-propan-2-yloxybenzoate;[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenyl]methyl acetate is sourced from PubChem (CID 158614191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).