6-[2-[[benzyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[[4-(2-cyclopropylethynyl)benzoyl]-methylamino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[(4-cyclopropyloxybenzoyl)-methylamino]-deuteriomethyl]phenoxy]hexanoic acid;bis(6-[4-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]morpholin-3-yl]oxyhexanoic acid);6-[2-[deuterio-[methyl-[4-(3,3,3-trifluoroprop-1-ynyl)benzoyl]amino]methyl]phenoxy]hexanoic acid

C155H181F3N8O30 — CID 159140776

About 6-[2-[[benzyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[[4-(2-cyclopropylethynyl)benzoyl]-methylamino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[(4-cyclopropyloxybenzoyl)-methylamino]-deuteriomethyl]phenoxy]hexanoic acid;bis(6-[4-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]morpholin-3-yl]oxyhexanoic acid);6-[2-[deuterio-[methyl-[4-(3,3,3-trifluoroprop-1-ynyl)benzoyl]amino]methyl]phenoxy]hexanoic acid

6-[2-[[benzyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[[4-(2-cyclopropylethynyl)benzoyl]-methylamino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[(4-cyclopropyloxybenzoyl)-methylamino]-deuteriomethyl]phenoxy]hexanoic acid;bis(6-[4-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]morpholin-3-yl]oxyhexanoic acid);6-[2-[deuterio-[methyl-[4-(3,3,3-trifluoroprop-1-ynyl)benzoyl]amino]methyl]phenoxy]hexanoic acid (PubChem CID 159140776) has the molecular formula C155H181F3N8O30 and a molecular weight of 2699.21 g/mol. Its IUPAC name is 6-[2-[[benzyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[[4-(2-cyclopropylethynyl)benzoyl]-methylamino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[(4-cyclopropyloxybenzoyl)-methylamino]-deuteriomethyl]phenoxy]hexanoic acid;bis(6-[4-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]morpholin-3-yl]oxyhexanoic acid);6-[2-[deuterio-[methyl-[4-(3,3,3-trifluoroprop-1-ynyl)benzoyl]amino]methyl]phenoxy]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[[benzyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[[4-(2-cyclopropylethynyl)benzoyl]-methylamino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[(4-cyclopropyloxybenzoyl)-methylamino]-deuteriomethyl]phenoxy]hexanoic acid;bis(6-[4-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]morpholin-3-yl]oxyhexanoic acid);6-[2-[deuterio-[methyl-[4-(3,3,3-trifluoroprop-1-ynyl)benzoyl]amino]methyl]phenoxy]hexanoic acid
• PubChem CID: 159140776
• Molecular Formula: C155H181F3N8O30
• Molecular Weight: 2699.21 g/mol
• Exact Mass: 2697.32
• IUPAC Name: 6-[2-[[benzyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[[4-(2-cyclopropylethynyl)benzoyl]-methylamino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[(4-cyclopropyloxybenzoyl)-methylamino]-deuteriomethyl]phenoxy]hexanoic acid;bis(6-[4-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]morpholin-3-yl]oxyhexanoic acid);6-[2-[deuterio-[methyl-[4-(3,3,3-trifluoroprop-1-ynyl)benzoyl]amino]methyl]phenoxy]hexanoic acid
• SMILES: [2H]C(N1CCOCC1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2ccco2)cc1)C(C)C.[2H]C(N1CCOCC1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2ccco2)cc1)C(C)C.[2H]C(c1ccccc1OCCCCCC(=O)O)N(C)C(=O)c1ccc(C#CC(F)(F)F)cc1.[2H]C(c1ccccc1OCCCCCC(=O)O)N(C)C(=O)c1ccc(C#CC2CC2)cc1.[2H]C(c1ccccc1OCCCCCC(=O)O)N(C)C(=O)c1ccc(OC2CC2)cc1.[2H]C(c1ccccc1OCCCCCC(=O)O)N(Cc1ccccc1)C(=O)c1ccc(-c2ccco2)cc1
• InChI: InChI=1S/C31H31NO5.C26H29NO4.2C25H34N2O6.C24H24F3NO4.C24H29NO5/c33-30(34)15-5-2-8-20-36-29-13-7-6-12-27(29)23-32(22-24-10-3-1-4-11-24)31(35)26-18-16-25(17-19-26)28-14-9-21-37-28;1-27(26(30)22-16-14-21(15-17-22)13-12-20-10-11-20)19-23-7-4-5-8-24(23)31-18-6-2-3-9-25(28)29;2*1-19(2)27(25(30)21-11-9-20(10-12-21)22-7-6-15-32-22)18-26-13-16-31-17-23(26)33-14-5-3-4-8-24(28)29;1-28(23(31)19-12-10-18(11-13-19)14-15-24(25,26)27)17-20-7-4-5-8-21(20)32-16-6-2-3-9-22(29)30;1-25(24(28)18-10-12-20(13-11-18)30-21-14-15-21)17-19-7-4-5-8-22(19)29-16-6-2-3-9-23(26)27/h1,3-4,6-7,9-14,16-19,21H,2,5,8,15,20,22-23H2,(H,33,34);4-5,7-8,14-17,20H,2-3,6,9-11,18-19H2,1H3,(H,28,29);2*6-7,9-12,15,19,23H,3-5,8,13-14,16-18H2,1-2H3,(H,28,29);4-5,7-8,10-13H,2-3,6,9,16-17H2,1H3,(H,29,30);4-5,7-8,10-13,21H,2-3,6,9,14-17H2,1H3,(H,26,27)/i23D;19D;2*18D;2*17D
• InChIKey: KIBIXDOPQPBPNF-BJNYVKLSSA-N
• XLogP: 29.13
• TPSA: 474.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 69
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2699.21
LogP ≤ 5	29.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[benzyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[[4-(2-cyclopropylethynyl)benzoyl]-methylamino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[(4-cyclopropyloxybenzoyl)-methylamino]-deuteriomethyl]phenoxy]hexanoic acid;bis(6-[4-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]morpholin-3-yl]oxyhexanoic acid);6-[2-[deuterio-[methyl-[4-(3,3,3-trifluoroprop-1-ynyl)benzoyl]amino]methyl]phenoxy]hexanoic acid?

The IUPAC name of 6-[2-[[benzyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[[4-(2-cyclopropylethynyl)benzoyl]-methylamino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[(4-cyclopropyloxybenzoyl)-methylamino]-deuteriomethyl]phenoxy]hexanoic acid;bis(6-[4-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]morpholin-3-yl]oxyhexanoic acid);6-[2-[deuterio-[methyl-[4-(3,3,3-trifluoroprop-1-ynyl)benzoyl]amino]methyl]phenoxy]hexanoic acid (CID 159140776) is 6-[2-[[benzyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[[4-(2-cyclopropylethynyl)benzoyl]-methylamino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[(4-cyclopropyloxybenzoyl)-methylamino]-deuteriomethyl]phenoxy]hexanoic acid;bis(6-[4-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]morpholin-3-yl]oxyhexanoic acid);6-[2-[deuterio-[methyl-[4-(3,3,3-trifluoroprop-1-ynyl)benzoyl]amino]methyl]phenoxy]hexanoic acid.

What is the SMILES notation for 6-[2-[[benzyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[[4-(2-cyclopropylethynyl)benzoyl]-methylamino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[(4-cyclopropyloxybenzoyl)-methylamino]-deuteriomethyl]phenoxy]hexanoic acid;bis(6-[4-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]morpholin-3-yl]oxyhexanoic acid);6-[2-[deuterio-[methyl-[4-(3,3,3-trifluoroprop-1-ynyl)benzoyl]amino]methyl]phenoxy]hexanoic acid?

The canonical SMILES for 6-[2-[[benzyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[[4-(2-cyclopropylethynyl)benzoyl]-methylamino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[(4-cyclopropyloxybenzoyl)-methylamino]-deuteriomethyl]phenoxy]hexanoic acid;bis(6-[4-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]morpholin-3-yl]oxyhexanoic acid);6-[2-[deuterio-[methyl-[4-(3,3,3-trifluoroprop-1-ynyl)benzoyl]amino]methyl]phenoxy]hexanoic acid is [2H]C(N1CCOCC1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2ccco2)cc1)C(C)C.[2H]C(N1CCOCC1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2ccco2)cc1)C(C)C.[2H]C(c1ccccc1OCCCCCC(=O)O)N(C)C(=O)c1ccc(C#CC(F)(F)F)cc1.[2H]C(c1ccccc1OCCCCCC(=O)O)N(C)C(=O)c1ccc(C#CC2CC2)cc1.[2H]C(c1ccccc1OCCCCCC(=O)O)N(C)C(=O)c1ccc(OC2CC2)cc1.[2H]C(c1ccccc1OCCCCCC(=O)O)N(Cc1ccccc1)C(=O)c1ccc(-c2ccco2)cc1.

What is the InChIKey of 6-[2-[[benzyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[[4-(2-cyclopropylethynyl)benzoyl]-methylamino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[(4-cyclopropyloxybenzoyl)-methylamino]-deuteriomethyl]phenoxy]hexanoic acid;bis(6-[4-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]morpholin-3-yl]oxyhexanoic acid);6-[2-[deuterio-[methyl-[4-(3,3,3-trifluoroprop-1-ynyl)benzoyl]amino]methyl]phenoxy]hexanoic acid?

The InChIKey is KIBIXDOPQPBPNF-BJNYVKLSSA-N. The full InChI is InChI=1S/C31H31NO5.C26H29NO4.2C25H34N2O6.C24H24F3NO4.C24H29NO5/c33-30(34)15-5-2-8-20-36-29-13-7-6-12-27(29)23-32(22-24-10-3-1-4-11-24)31(35)26-18-16-25(17-19-26)28-14-9-21-37-28;1-27(26(30)22-16-14-21(15-17-22)13-12-20-10-11-20)19-23-7-4-5-8-24(23)31-18-6-2-3-9-25(28)29;2*1-19(2)27(25(30)21-11-9-20(10-12-21)22-7-6-15-32-22)18-26-13-16-31-17-23(26)33-14-5-3-4-8-24(28)29;1-28(23(31)19-12-10-18(11-13-19)14-15-24(25,26)27)17-20-7-4-5-8-21(20)32-16-6-2-3-9-22(29)30;1-25(24(28)18-10-12-20(13-11-18)30-21-14-15-21)17-19-7-4-5-8-22(19)29-16-6-2-3-9-23(26)27/h1,3-4,6-7,9-14,16-19,21H,2,5,8,15,20,22-23H2,(H,33,34);4-5,7-8,14-17,20H,2-3,6,9-11,18-19H2,1H3,(H,28,29);2*6-7,9-12,15,19,23H,3-5,8,13-14,16-18H2,1-2H3,(H,28,29);4-5,7-8,10-13H,2-3,6,9,16-17H2,1H3,(H,29,30);4-5,7-8,10-13,21H,2-3,6,9,14-17H2,1H3,(H,26,27)/i23D;19D;2*18D;2*17D.

What are the key properties of 6-[2-[[benzyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[[4-(2-cyclopropylethynyl)benzoyl]-methylamino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[(4-cyclopropyloxybenzoyl)-methylamino]-deuteriomethyl]phenoxy]hexanoic acid;bis(6-[4-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]morpholin-3-yl]oxyhexanoic acid);6-[2-[deuterio-[methyl-[4-(3,3,3-trifluoroprop-1-ynyl)benzoyl]amino]methyl]phenoxy]hexanoic acid?

6-[2-[[benzyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[[4-(2-cyclopropylethynyl)benzoyl]-methylamino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[(4-cyclopropyloxybenzoyl)-methylamino]-deuteriomethyl]phenoxy]hexanoic acid;bis(6-[4-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]morpholin-3-yl]oxyhexanoic acid);6-[2-[deuterio-[methyl-[4-(3,3,3-trifluoroprop-1-ynyl)benzoyl]amino]methyl]phenoxy]hexanoic acid has a molecular weight of 2699.21 g/mol, XLogP of 29.13, 69 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[[benzyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[[4-(2-cyclopropylethynyl)benzoyl]-methylamino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[(4-cyclopropyloxybenzoyl)-methylamino]-deuteriomethyl]phenoxy]hexanoic acid;bis(6-[4-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]morpholin-3-yl]oxyhexanoic acid);6-[2-[deuterio-[methyl-[4-(3,3,3-trifluoroprop-1-ynyl)benzoyl]amino]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 159140776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).