acetic acid;2-benzofuran-1,3-dione;2-[3-[[3-[[5-[5-[(3,3-dimethylcyclohexyl)carbamoyl]-1,3-dioxoisoindol-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-5-[[5-(5-formyloxy-1,3-dioxoisoindol-2-yl)-1,3,3-trimethylcyclohexyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl]-1,3-dioxoisoindole-5-carboxylic acid;ethane;2-methylisoindole-1,3-dione;phthalic acid

C99H114N8O25 — CID 161230910

IUPACacetic acid;2-benzofuran-1,3-dione;2-[3-[[3-[[5-[5-[(3,3-dimethylcyclohexyl)carbamoyl]-1,3-dioxoisoindol-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-5-[[5-(5-formyloxy-1,3-dioxoisoindol-2-yl)-1,3,3-trimethylcyclohexyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl]-1,3-dioxoisoindole-5-carboxylic acid;ethane;2-methylisoindole-1,3-dione;phthalic acid
SMILESCC.CC.CC(=O)O.CC1(C)CCCC(NC(=O)c2ccc3c(c2)C(=O)N(C2CC(C)(C)CC(C)(Cn4c(=O)n(CC5(C)CC(N6C(=O)c7ccc(OC=O)cc7C6=O)CC(C)(C)C5)c(=O)n(CC5(C)CC(N6C(=O)c7ccc(C(=O)O)cc7C6=O)CC(C)(C)C5)c4=O)C2)C3=O)C1.CN1C(=O)c2ccccc2C1=O.O=C(O)c1ccccc1C(=O)O.O=C1OC(=O)c2ccccc21
InChIInChI=1S/C68H81N7O14.C9H7NO2.C8H6O4.C8H4O3.C2H4O2.2C2H6/c1-62(2)20-12-13-40(24-62)69-51(77)38-14-17-45-48(21-38)55(81)73(52(45)78)41-25-63(3,4)31-66(9,28-41)34-70-59(86)71(35-67(10)29-42(26-64(5,6)32-67)74-53(79)46-18-15-39(58(84)85)22-49(46)56(74)82)61(88)72(60(70)87)36-68(11)30-43(27-65(7,8)33-68)75-54(80)47-19-16-44(89-37-76)23-50(47)57(75)83;1-10-8(11)6-4-2-3-5-7(6)9(10)12;9-7(10)5-3-1-2-4-6(5)8(11)12;9-7-5-3-1-2-4-6(5)8(10)11-7;1-2(3)4;2*1-2/h14-19,21-23,37,40-43H,12-13,20,24-36H2,1-11H3,(H,69,77)(H,84,85);2-5H,1H3;1-4H,(H,9,10)(H,11,12);1-4H;1H3,(H,3,4);2*1-2H3
InChIKeyLJAWHNGIBBDUOL-UHFFFAOYSA-N
MW1816.03 g/mol
LogP13.88
Rot. Bonds16

About acetic acid;2-benzofuran-1,3-dione;2-[3-[[3-[[5-[5-[(3,3-dimethylcyclohexyl)carbamoyl]-1,3-dioxoisoindol-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-5-[[5-(5-formyloxy-1,3-dioxoisoindol-2-yl)-1,3,3-trimethylcyclohexyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl]-1,3-dioxoisoindole-5-carboxylic acid;ethane;2-methylisoindole-1,3-dione;phthalic acid

acetic acid;2-benzofuran-1,3-dione;2-[3-[[3-[[5-[5-[(3,3-dimethylcyclohexyl)carbamoyl]-1,3-dioxoisoindol-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-5-[[5-(5-formyloxy-1,3-dioxoisoindol-2-yl)-1,3,3-trimethylcyclohexyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl]-1,3-dioxoisoindole-5-carboxylic acid;ethane;2-methylisoindole-1,3-dione;phthalic acid (PubChem CID 161230910) has the molecular formula C99H114N8O25 and a molecular weight of 1816.03 g/mol. Its IUPAC name is acetic acid;2-benzofuran-1,3-dione;2-[3-[[3-[[5-[5-[(3,3-dimethylcyclohexyl)carbamoyl]-1,3-dioxoisoindol-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-5-[[5-(5-formyloxy-1,3-dioxoisoindol-2-yl)-1,3,3-trimethylcyclohexyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl]-1,3-dioxoisoindole-5-carboxylic acid;ethane;2-methylisoindole-1,3-dione;phthalic acid.

Molecular Properties

Compound Nameacetic acid;2-benzofuran-1,3-dione;2-[3-[[3-[[5-[5-[(3,3-dimethylcyclohexyl)carbamoyl]-1,3-dioxoisoindol-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-5-[[5-(5-formyloxy-1,3-dioxoisoindol-2-yl)-1,3,3-trimethylcyclohexyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl]-1,3-dioxoisoindole-5-carboxylic acid;ethane;2-methylisoindole-1,3-dione;phthalic acid
PubChem CID161230910
Molecular FormulaC99H114N8O25
Molecular Weight1816.03 g/mol
Exact Mass1814.79
IUPAC Nameacetic acid;2-benzofuran-1,3-dione;2-[3-[[3-[[5-[5-[(3,3-dimethylcyclohexyl)carbamoyl]-1,3-dioxoisoindol-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-5-[[5-(5-formyloxy-1,3-dioxoisoindol-2-yl)-1,3,3-trimethylcyclohexyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl]-1,3-dioxoisoindole-5-carboxylic acid;ethane;2-methylisoindole-1,3-dione;phthalic acid
SMILESCC.CC.CC(=O)O.CC1(C)CCCC(NC(=O)c2ccc3c(c2)C(=O)N(C2CC(C)(C)CC(C)(Cn4c(=O)n(CC5(C)CC(N6C(=O)c7ccc(OC=O)cc7C6=O)CC(C)(C)C5)c(=O)n(CC5(C)CC(N6C(=O)c7ccc(C(=O)O)cc7C6=O)CC(C)(C)C5)c4=O)C2)C3=O)C1.CN1C(=O)c2ccccc2C1=O.O=C(O)c1ccccc1C(=O)O.O=C1OC(=O)c2ccccc21
InChIInChI=1S/C68H81N7O14.C9H7NO2.C8H6O4.C8H4O3.C2H4O2.2C2H6/c1-62(2)20-12-13-40(24-62)69-51(77)38-14-17-45-48(21-38)55(81)73(52(45)78)41-25-63(3,4)31-66(9,28-41)34-70-59(86)71(35-67(10)29-42(26-64(5,6)32-67)74-53(79)46-18-15-39(58(84)85)22-49(46)56(74)82)61(88)72(60(70)87)36-68(11)30-43(27-65(7,8)33-68)75-54(80)47-19-16-44(89-37-76)23-50(47)57(75)83;1-10-8(11)6-4-2-3-5-7(6)9(10)12;9-7(10)5-3-1-2-4-6(5)8(11)12;9-7-5-3-1-2-4-6(5)8(10)11-7;1-2(3)4;2*1-2/h14-19,21-23,37,40-43H,12-13,20,24-36H2,1-11H3,(H,69,77)(H,84,85);2-5H,1H3;1-4H,(H,9,10)(H,11,12);1-4H;1H3,(H,3,4);2*1-2H3
InChIKeyLJAWHNGIBBDUOL-UHFFFAOYSA-N
XLogP13.88
TPSA463.49 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds16
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001816.03
LogP ≤ 513.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze acetic acid;2-benzofuran-1,3-dione;2-[3-[[3-[[5-[5-[(3,3-dimethylcyclohexyl)carbamoyl]-1,3-dioxoisoindol-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-5-[[5-(5-formyloxy-1,3-dioxoisoindol-2-yl)-1,3,3-trimethylcyclohexyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl]-1,3-dioxoisoindole-5-carboxylic acid;ethane;2-methylisoindole-1,3-dione;phthalic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;2-benzofuran-1,3-dione;2-[3-[[3-[[5-[5-[(3,3-dimethylcyclohexyl)carbamoyl]-1,3-dioxoisoindol-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-5-[[5-(5-formyloxy-1,3-dioxoisoindol-2-yl)-1,3,3-trimethylcyclohexyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl]-1,3-dioxoisoindole-5-carboxylic acid;ethane;2-methylisoindole-1,3-dione;phthalic acid?
The IUPAC name of acetic acid;2-benzofuran-1,3-dione;2-[3-[[3-[[5-[5-[(3,3-dimethylcyclohexyl)carbamoyl]-1,3-dioxoisoindol-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-5-[[5-(5-formyloxy-1,3-dioxoisoindol-2-yl)-1,3,3-trimethylcyclohexyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl]-1,3-dioxoisoindole-5-carboxylic acid;ethane;2-methylisoindole-1,3-dione;phthalic acid (CID 161230910) is acetic acid;2-benzofuran-1,3-dione;2-[3-[[3-[[5-[5-[(3,3-dimethylcyclohexyl)carbamoyl]-1,3-dioxoisoindol-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-5-[[5-(5-formyloxy-1,3-dioxoisoindol-2-yl)-1,3,3-trimethylcyclohexyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl]-1,3-dioxoisoindole-5-carboxylic acid;ethane;2-methylisoindole-1,3-dione;phthalic acid.
What is the SMILES notation for acetic acid;2-benzofuran-1,3-dione;2-[3-[[3-[[5-[5-[(3,3-dimethylcyclohexyl)carbamoyl]-1,3-dioxoisoindol-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-5-[[5-(5-formyloxy-1,3-dioxoisoindol-2-yl)-1,3,3-trimethylcyclohexyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl]-1,3-dioxoisoindole-5-carboxylic acid;ethane;2-methylisoindole-1,3-dione;phthalic acid?
The canonical SMILES for acetic acid;2-benzofuran-1,3-dione;2-[3-[[3-[[5-[5-[(3,3-dimethylcyclohexyl)carbamoyl]-1,3-dioxoisoindol-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-5-[[5-(5-formyloxy-1,3-dioxoisoindol-2-yl)-1,3,3-trimethylcyclohexyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl]-1,3-dioxoisoindole-5-carboxylic acid;ethane;2-methylisoindole-1,3-dione;phthalic acid is CC.CC.CC(=O)O.CC1(C)CCCC(NC(=O)c2ccc3c(c2)C(=O)N(C2CC(C)(C)CC(C)(Cn4c(=O)n(CC5(C)CC(N6C(=O)c7ccc(OC=O)cc7C6=O)CC(C)(C)C5)c(=O)n(CC5(C)CC(N6C(=O)c7ccc(C(=O)O)cc7C6=O)CC(C)(C)C5)c4=O)C2)C3=O)C1.CN1C(=O)c2ccccc2C1=O.O=C(O)c1ccccc1C(=O)O.O=C1OC(=O)c2ccccc21.
What is the InChIKey of acetic acid;2-benzofuran-1,3-dione;2-[3-[[3-[[5-[5-[(3,3-dimethylcyclohexyl)carbamoyl]-1,3-dioxoisoindol-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-5-[[5-(5-formyloxy-1,3-dioxoisoindol-2-yl)-1,3,3-trimethylcyclohexyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl]-1,3-dioxoisoindole-5-carboxylic acid;ethane;2-methylisoindole-1,3-dione;phthalic acid?
The InChIKey is LJAWHNGIBBDUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H81N7O14.C9H7NO2.C8H6O4.C8H4O3.C2H4O2.2C2H6/c1-62(2)20-12-13-40(24-62)69-51(77)38-14-17-45-48(21-38)55(81)73(52(45)78)41-25-63(3,4)31-66(9,28-41)34-70-59(86)71(35-67(10)29-42(26-64(5,6)32-67)74-53(79)46-18-15-39(58(84)85)22-49(46)56(74)82)61(88)72(60(70)87)36-68(11)30-43(27-65(7,8)33-68)75-54(80)47-19-16-44(89-37-76)23-50(47)57(75)83;1-10-8(11)6-4-2-3-5-7(6)9(10)12;9-7(10)5-3-1-2-4-6(5)8(11)12;9-7-5-3-1-2-4-6(5)8(10)11-7;1-2(3)4;2*1-2/h14-19,21-23,37,40-43H,12-13,20,24-36H2,1-11H3,(H,69,77)(H,84,85);2-5H,1H3;1-4H,(H,9,10)(H,11,12);1-4H;1H3,(H,3,4);2*1-2H3.
What are the key properties of acetic acid;2-benzofuran-1,3-dione;2-[3-[[3-[[5-[5-[(3,3-dimethylcyclohexyl)carbamoyl]-1,3-dioxoisoindol-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-5-[[5-(5-formyloxy-1,3-dioxoisoindol-2-yl)-1,3,3-trimethylcyclohexyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl]-1,3-dioxoisoindole-5-carboxylic acid;ethane;2-methylisoindole-1,3-dione;phthalic acid?
acetic acid;2-benzofuran-1,3-dione;2-[3-[[3-[[5-[5-[(3,3-dimethylcyclohexyl)carbamoyl]-1,3-dioxoisoindol-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-5-[[5-(5-formyloxy-1,3-dioxoisoindol-2-yl)-1,3,3-trimethylcyclohexyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl]-1,3-dioxoisoindole-5-carboxylic acid;ethane;2-methylisoindole-1,3-dione;phthalic acid has a molecular weight of 1816.03 g/mol, XLogP of 13.88, 16 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-benzofuran-1,3-dione;2-[3-[[3-[[5-[5-[(3,3-dimethylcyclohexyl)carbamoyl]-1,3-dioxoisoindol-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-5-[[5-(5-formyloxy-1,3-dioxoisoindol-2-yl)-1,3,3-trimethylcyclohexyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl]-1,3-dioxoisoindole-5-carboxylic acid;ethane;2-methylisoindole-1,3-dione;phthalic acid is sourced from PubChem (CID 161230910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).