3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-acetylcyclohexane-1-carboxylate;2-[2-[4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethanol

C65H84N10O12S2 — CID 159529201

About 3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-acetylcyclohexane-1-carboxylate;2-[2-[4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethanol

3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-acetylcyclohexane-1-carboxylate;2-[2-[4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethanol (PubChem CID 159529201) has the molecular formula C65H84N10O12S2 and a molecular weight of 1261.58 g/mol. Its IUPAC name is 3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-acetylcyclohexane-1-carboxylate;2-[2-[4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethanol.

Molecular Properties

• Compound Name: 3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-acetylcyclohexane-1-carboxylate;2-[2-[4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethanol
• PubChem CID: 159529201
• Molecular Formula: C65H84N10O12S2
• Molecular Weight: 1261.58 g/mol
• Exact Mass: 1260.57
• IUPAC Name: 3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-acetylcyclohexane-1-carboxylate;2-[2-[4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethanol
• SMILES: O=C1OC(=O)C2CCCCC12.[C-]#[N+]c1c(/N=N/c2ccc(N(CCOCCOCCOCCOCCOC(=O)C3CCCCC3C(C)=O)C(C)C)cc2C)sc(C#N)c1C.[C-]#[N+]c1sc(/N=N/c2ccc(N(CCOCCO)C(C)C)cc2C)c([N+]#[C-])c1C
• InChI: InChI=1S/C36H49N5O7S.C21H25N5O2S.C8H10O3/c1-25(2)41(29-11-12-32(26(3)23-29)39-40-35-34(38-6)27(4)33(24-37)49-35)13-14-44-15-16-45-17-18-46-19-20-47-21-22-48-36(43)31-10-8-7-9-30(31)28(5)42;1-14(2)26(9-11-28-12-10-27)17-7-8-18(15(3)13-17)24-25-21-19(22-5)16(4)20(23-6)29-21;9-7-5-3-1-2-4-6(5)8(10)11-7/h11-12,23,25,30-31H,7-10,13-22H2,1-5H3;7-8,13-14,27H,9-12H2,1-4H3;5-6H,1-4H2/b40-39+;25-24+
• InChIKey: MCTSBZSYPZBYTK-OPDTXJGGSA-N
• XLogP: 14.40
• TPSA: 245.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 30
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1261.58
LogP ≤ 5	14.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-acetylcyclohexane-1-carboxylate;2-[2-[4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethanol?

The IUPAC name of 3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-acetylcyclohexane-1-carboxylate;2-[2-[4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethanol (CID 159529201) is 3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-acetylcyclohexane-1-carboxylate;2-[2-[4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethanol.

What is the SMILES notation for 3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-acetylcyclohexane-1-carboxylate;2-[2-[4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethanol?

The canonical SMILES for 3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-acetylcyclohexane-1-carboxylate;2-[2-[4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethanol is O=C1OC(=O)C2CCCCC12.[C-]#[N+]c1c(/N=N/c2ccc(N(CCOCCOCCOCCOCCOC(=O)C3CCCCC3C(C)=O)C(C)C)cc2C)sc(C#N)c1C.[C-]#[N+]c1sc(/N=N/c2ccc(N(CCOCCO)C(C)C)cc2C)c([N+]#[C-])c1C.

What is the InChIKey of 3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-acetylcyclohexane-1-carboxylate;2-[2-[4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethanol?

The InChIKey is MCTSBZSYPZBYTK-OPDTXJGGSA-N. The full InChI is InChI=1S/C36H49N5O7S.C21H25N5O2S.C8H10O3/c1-25(2)41(29-11-12-32(26(3)23-29)39-40-35-34(38-6)27(4)33(24-37)49-35)13-14-44-15-16-45-17-18-46-19-20-47-21-22-48-36(43)31-10-8-7-9-30(31)28(5)42;1-14(2)26(9-11-28-12-10-27)17-7-8-18(15(3)13-17)24-25-21-19(22-5)16(4)20(23-6)29-21;9-7-5-3-1-2-4-6(5)8(10)11-7/h11-12,23,25,30-31H,7-10,13-22H2,1-5H3;7-8,13-14,27H,9-12H2,1-4H3;5-6H,1-4H2/b40-39+;25-24+;.

What are the key properties of 3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-acetylcyclohexane-1-carboxylate;2-[2-[4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethanol?

3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-acetylcyclohexane-1-carboxylate;2-[2-[4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethanol has a molecular weight of 1261.58 g/mol, XLogP of 14.40, 30 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-acetylcyclohexane-1-carboxylate;2-[2-[4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethanol is sourced from PubChem (CID 159529201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).