Dimethyl 5-hydroxybenzene-1,3-dicarboxylate;dimethyl 5-propan-2-yloxybenzene-1,3-dicarboxylate;3-formyl-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide;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
C86H100N4O29S2 — CID 157217958
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACdimethyl 5-hydroxybenzene-1,3-dicarboxylate;dimethyl 5-propan-2-yloxybenzene-1,3-dicarboxylate;3-formyl-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide;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
SMILESCC(C)Oc1cc(C=O)cc(C(=O)Nc2nccs2)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/C14H16N2O3S.C14H14N2O3S.C13H16O5.C12H14O5.C12H16O4.C11H14O4.C10H10O5/c2*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;1-7(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/h3-7,9,17H,8H2,1-2H3,(H,15,16,18);3-9H,1-2H3,(H,15,16,18);5-8H,1-4H3;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
InChIKeyASQHTRVCTJFVKC-UHFFFAOYSA-N
MW1717.88 g/mol
LogP14.06
Rot. Bonds28
About Dimethyl 5-hydroxybenzene-1,3-dicarboxylate;dimethyl 5-propan-2-yloxybenzene-1,3-dicarboxylate;3-formyl-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide;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
Dimethyl 5-hydroxybenzene-1,3-dicarboxylate;dimethyl 5-propan-2-yloxybenzene-1,3-dicarboxylate;3-formyl-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide;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 (PubChem CID 157217958) has the molecular formula C86H100N4O29S2 and a molecular weight of 1717.88 g/mol. Its IUPAC name is dimethyl 5-hydroxybenzene-1,3-dicarboxylate;dimethyl 5-propan-2-yloxybenzene-1,3-dicarboxylate;3-formyl-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide;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.
Molecular Properties
| Compound Name | Dimethyl 5-hydroxybenzene-1,3-dicarboxylate;dimethyl 5-propan-2-yloxybenzene-1,3-dicarboxylate;3-formyl-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide;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 |
|---|---|
| PubChem CID | 157217958 |
| Molecular Formula | C86H100N4O29S2 |
| Molecular Weight | 1717.88 g/mol |
| Exact Mass | 1716.59 |
| IUPAC Name | dimethyl 5-hydroxybenzene-1,3-dicarboxylate;dimethyl 5-propan-2-yloxybenzene-1,3-dicarboxylate;3-formyl-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide;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 |
| SMILES | CC(C)Oc1cc(C=O)cc(C(=O)Nc2nccs2)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 |
| InChI | InChI=1S/C14H16N2O3S.C14H14N2O3S.C13H16O5.C12H14O5.C12H16O4.C11H14O4.C10H10O5/c2*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;1-7(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/h3-7,9,17H,8H2,1-2H3,(H,15,16,18);3-9H,1-2H3,(H,15,16,18);5-8H,1-4H3;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 |
| InChIKey | ASQHTRVCTJFVKC-UHFFFAOYSA-N |
| XLogP | 14.06 |
| TPSA | 469.75 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 31 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 121 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1717.88 |
| LogP ≤ 5 | 14.06 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 31 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Dimethyl 5-hydroxybenzene-1,3-dicarboxylate;dimethyl 5-propan-2-yloxybenzene-1,3-dicarboxylate;3-formyl-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide;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?
The IUPAC name of Dimethyl 5-hydroxybenzene-1,3-dicarboxylate;dimethyl 5-propan-2-yloxybenzene-1,3-dicarboxylate;3-formyl-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide;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 (CID 157217958) is dimethyl 5-hydroxybenzene-1,3-dicarboxylate;dimethyl 5-propan-2-yloxybenzene-1,3-dicarboxylate;3-formyl-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide;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.
What is the SMILES notation for Dimethyl 5-hydroxybenzene-1,3-dicarboxylate;dimethyl 5-propan-2-yloxybenzene-1,3-dicarboxylate;3-formyl-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide;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?
The canonical SMILES for Dimethyl 5-hydroxybenzene-1,3-dicarboxylate;dimethyl 5-propan-2-yloxybenzene-1,3-dicarboxylate;3-formyl-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide;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 is CC(C)Oc1cc(C=O)cc(C(=O)Nc2nccs2)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 Dimethyl 5-hydroxybenzene-1,3-dicarboxylate;dimethyl 5-propan-2-yloxybenzene-1,3-dicarboxylate;3-formyl-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide;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?
The InChIKey is ASQHTRVCTJFVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S.C14H14N2O3S.C13H16O5.C12H14O5.C12H16O4.C11H14O4.C10H10O5/c2*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;1-7(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/h3-7,9,17H,8H2,1-2H3,(H,15,16,18);3-9H,1-2H3,(H,15,16,18);5-8H,1-4H3;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 Dimethyl 5-hydroxybenzene-1,3-dicarboxylate;dimethyl 5-propan-2-yloxybenzene-1,3-dicarboxylate;3-formyl-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide;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?
Dimethyl 5-hydroxybenzene-1,3-dicarboxylate;dimethyl 5-propan-2-yloxybenzene-1,3-dicarboxylate;3-formyl-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide;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 has a molecular weight of 1717.88 g/mol, XLogP of 14.06, 28 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for Dimethyl 5-hydroxybenzene-1,3-dicarboxylate;dimethyl 5-propan-2-yloxybenzene-1,3-dicarboxylate;3-formyl-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide;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 is sourced from PubChem (CID 157217958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157217958 — identifiers, structure, computed properties (public domain)
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