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-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

C87H104N2O32S — CID 160698671

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-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)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.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;1-8(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);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
InChIKeyRQIBQQYAJRXDEA-UHFFFAOYSA-N
MW1721.84 g/mol
LogP13.87
Rot. Bonds29

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-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-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 160698671) has the molecular formula C87H104N2O32S and a molecular weight of 1721.84 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-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-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 CID160698671
Molecular FormulaC87H104N2O32S
Molecular Weight1721.84 g/mol
Exact Mass1720.63
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-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)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.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;1-8(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);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
InChIKeyRQIBQQYAJRXDEA-UHFFFAOYSA-N
XLogP13.87
TPSA480.36 Ų
H-Bond Donors7
H-Bond Acceptors31
Rotatable Bonds29
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001721.84
LogP ≤ 513.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1031

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-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-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-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 160698671) 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-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-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-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)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-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 RQIBQQYAJRXDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S.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;1-8(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);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-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-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 1721.84 g/mol, XLogP of 13.87, 29 rotatable bonds, 7 hydrogen bond donors, and 31 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-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 160698671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).