2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxy-5-(2-methoxyphenyl)phenol;2-[3-fluoro-4-(4-methylpent-3-enoxy)phenyl]-3,6-dimethoxy-5-(2-methoxyphenyl)phenol;2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-3,6-dimethoxy-5-(2-methoxyphenyl)phenol;[2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-3,6-dimethoxy-5-(2-methoxyphenyl)phenyl] methanesulfonate;2-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxybenzoic acid;methyl 2-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate

C168H160F6N2O36S2 — CID 161450334

About 2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxy-5-(2-methoxyphenyl)phenol;2-[3-fluoro-4-(4-methylpent-3-enoxy)phenyl]-3,6-dimethoxy-5-(2-methoxyphenyl)phenol;2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-3,6-dimethoxy-5-(2-methoxyphenyl)phenol;[2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-3,6-dimethoxy-5-(2-methoxyphenyl)phenyl] methanesulfonate;2-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxybenzoic acid;methyl 2-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate

2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxy-5-(2-methoxyphenyl)phenol;2-[3-fluoro-4-(4-methylpent-3-enoxy)phenyl]-3,6-dimethoxy-5-(2-methoxyphenyl)phenol;2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-3,6-dimethoxy-5-(2-methoxyphenyl)phenol;[2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-3,6-dimethoxy-5-(2-methoxyphenyl)phenyl] methanesulfonate;2-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxybenzoic acid;methyl 2-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate (PubChem CID 161450334) has the molecular formula C168H160F6N2O36S2 and a molecular weight of 2961.23 g/mol. Its IUPAC name is 2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxy-5-(2-methoxyphenyl)phenol;2-[3-fluoro-4-(4-methylpent-3-enoxy)phenyl]-3,6-dimethoxy-5-(2-methoxyphenyl)phenol;2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-3,6-dimethoxy-5-(2-methoxyphenyl)phenol;[2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-3,6-dimethoxy-5-(2-methoxyphenyl)phenyl] methanesulfonate;2-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxybenzoic acid;methyl 2-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate.

Molecular Properties

• Compound Name: 2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxy-5-(2-methoxyphenyl)phenol;2-[3-fluoro-4-(4-methylpent-3-enoxy)phenyl]-3,6-dimethoxy-5-(2-methoxyphenyl)phenol;2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-3,6-dimethoxy-5-(2-methoxyphenyl)phenol;[2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-3,6-dimethoxy-5-(2-methoxyphenyl)phenyl] methanesulfonate;2-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxybenzoic acid;methyl 2-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate
• PubChem CID: 161450334
• Molecular Formula: C168H160F6N2O36S2
• Molecular Weight: 2961.23 g/mol
• Exact Mass: 2959.01
• IUPAC Name: 2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxy-5-(2-methoxyphenyl)phenol;2-[3-fluoro-4-(4-methylpent-3-enoxy)phenyl]-3,6-dimethoxy-5-(2-methoxyphenyl)phenol;2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-3,6-dimethoxy-5-(2-methoxyphenyl)phenol;[2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-3,6-dimethoxy-5-(2-methoxyphenyl)phenyl] methanesulfonate;2-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxybenzoic acid;methyl 2-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate
• SMILES: COC(=O)c1c(OC)c(-c2ccc(OS(C)(=O)=O)cc2)cc(OC)c1-c1ccc(OCc2ccccn2)c(F)c1.COc1cc(-c2ccc(O)cc2)c(OC)c(C(=O)O)c1-c1ccc(OCc2ccccn2)c(F)c1.COc1ccccc1-c1cc(OC)c(-c2ccc(OCC=C(C)C)c(F)c2)c(O)c1OC.COc1ccccc1-c1cc(OC)c(-c2ccc(OCCC=C(C)C)c(F)c2)c(O)c1OC.COc1ccccc1-c1cc(OC)c(-c2ccc(OCc3ccc(C)cc3)c(F)c2)c(O)c1OC.COc1ccccc1-c1cc(OC)c(-c2ccc(OCc3ccc(C)cc3)c(F)c2)c(OS(C)(=O)=O)c1OC
• InChI: InChI=1S/C30H29FO7S.C29H26FNO8S.C29H27FO5.C27H22FNO6.C27H29FO5.C26H27FO5/c1-19-10-12-20(13-11-19)18-37-26-15-14-21(16-24(26)31)28-27(35-3)17-23(22-8-6-7-9-25(22)34-2)29(36-4)30(28)38-39(5,32)33;1-35-25-16-22(18-8-11-21(12-9-18)39-40(4,33)34)28(36-2)27(29(32)37-3)26(25)19-10-13-24(23(30)15-19)38-17-20-7-5-6-14-31-20;1-18-9-11-19(12-10-18)17-35-25-14-13-20(15-23(25)30)27-26(33-3)16-22(29(34-4)28(27)31)21-7-5-6-8-24(21)32-2;1-33-23-14-20(16-6-9-19(30)10-7-16)26(34-2)25(27(31)32)24(23)17-8-11-22(21(28)13-17)35-15-18-5-3-4-12-29-18;1-17(2)9-8-14-33-23-13-12-18(15-21(23)28)25-24(31-4)16-20(27(32-5)26(25)29)19-10-6-7-11-22(19)30-3;1-16(2)12-13-32-22-11-10-17(14-20(22)27)24-23(30-4)15-19(26(31-5)25(24)28)18-8-6-7-9-21(18)29-3/h6-17H,18H2,1-5H3;5-16H,17H2,1-4H3;5-16,31H,17H2,1-4H3;3-14,30H,15H2,1-2H3,(H,31,32);6-7,9-13,15-16,29H,8,14H2,1-5H3;6-12,14-15,28H,13H2,1-5H3
• InChIKey: WALGHVXFWPQCMO-UHFFFAOYSA-N
• XLogP: 36.88
• TPSA: 460.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 37
• Rotatable Bonds: 53
• Heavy Atoms: 214
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2961.23
LogP ≤ 5	36.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxy-5-(2-methoxyphenyl)phenol;2-[3-fluoro-4-(4-methylpent-3-enoxy)phenyl]-3,6-dimethoxy-5-(2-methoxyphenyl)phenol;2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-3,6-dimethoxy-5-(2-methoxyphenyl)phenol;[2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-3,6-dimethoxy-5-(2-methoxyphenyl)phenyl] methanesulfonate;2-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxybenzoic acid;methyl 2-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate?

The IUPAC name of 2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxy-5-(2-methoxyphenyl)phenol;2-[3-fluoro-4-(4-methylpent-3-enoxy)phenyl]-3,6-dimethoxy-5-(2-methoxyphenyl)phenol;2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-3,6-dimethoxy-5-(2-methoxyphenyl)phenol;[2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-3,6-dimethoxy-5-(2-methoxyphenyl)phenyl] methanesulfonate;2-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxybenzoic acid;methyl 2-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate (CID 161450334) is 2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxy-5-(2-methoxyphenyl)phenol;2-[3-fluoro-4-(4-methylpent-3-enoxy)phenyl]-3,6-dimethoxy-5-(2-methoxyphenyl)phenol;2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-3,6-dimethoxy-5-(2-methoxyphenyl)phenol;[2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-3,6-dimethoxy-5-(2-methoxyphenyl)phenyl] methanesulfonate;2-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxybenzoic acid;methyl 2-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate.

What is the SMILES notation for 2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxy-5-(2-methoxyphenyl)phenol;2-[3-fluoro-4-(4-methylpent-3-enoxy)phenyl]-3,6-dimethoxy-5-(2-methoxyphenyl)phenol;2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-3,6-dimethoxy-5-(2-methoxyphenyl)phenol;[2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-3,6-dimethoxy-5-(2-methoxyphenyl)phenyl] methanesulfonate;2-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxybenzoic acid;methyl 2-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate?

The canonical SMILES for 2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxy-5-(2-methoxyphenyl)phenol;2-[3-fluoro-4-(4-methylpent-3-enoxy)phenyl]-3,6-dimethoxy-5-(2-methoxyphenyl)phenol;2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-3,6-dimethoxy-5-(2-methoxyphenyl)phenol;[2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-3,6-dimethoxy-5-(2-methoxyphenyl)phenyl] methanesulfonate;2-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxybenzoic acid;methyl 2-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate is COC(=O)c1c(OC)c(-c2ccc(OS(C)(=O)=O)cc2)cc(OC)c1-c1ccc(OCc2ccccn2)c(F)c1.COc1cc(-c2ccc(O)cc2)c(OC)c(C(=O)O)c1-c1ccc(OCc2ccccn2)c(F)c1.COc1ccccc1-c1cc(OC)c(-c2ccc(OCC=C(C)C)c(F)c2)c(O)c1OC.COc1ccccc1-c1cc(OC)c(-c2ccc(OCCC=C(C)C)c(F)c2)c(O)c1OC.COc1ccccc1-c1cc(OC)c(-c2ccc(OCc3ccc(C)cc3)c(F)c2)c(O)c1OC.COc1ccccc1-c1cc(OC)c(-c2ccc(OCc3ccc(C)cc3)c(F)c2)c(OS(C)(=O)=O)c1OC.

What is the InChIKey of 2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxy-5-(2-methoxyphenyl)phenol;2-[3-fluoro-4-(4-methylpent-3-enoxy)phenyl]-3,6-dimethoxy-5-(2-methoxyphenyl)phenol;2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-3,6-dimethoxy-5-(2-methoxyphenyl)phenol;[2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-3,6-dimethoxy-5-(2-methoxyphenyl)phenyl] methanesulfonate;2-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxybenzoic acid;methyl 2-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate?

The InChIKey is WALGHVXFWPQCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FO7S.C29H26FNO8S.C29H27FO5.C27H22FNO6.C27H29FO5.C26H27FO5/c1-19-10-12-20(13-11-19)18-37-26-15-14-21(16-24(26)31)28-27(35-3)17-23(22-8-6-7-9-25(22)34-2)29(36-4)30(28)38-39(5,32)33;1-35-25-16-22(18-8-11-21(12-9-18)39-40(4,33)34)28(36-2)27(29(32)37-3)26(25)19-10-13-24(23(30)15-19)38-17-20-7-5-6-14-31-20;1-18-9-11-19(12-10-18)17-35-25-14-13-20(15-23(25)30)27-26(33-3)16-22(29(34-4)28(27)31)21-7-5-6-8-24(21)32-2;1-33-23-14-20(16-6-9-19(30)10-7-16)26(34-2)25(27(31)32)24(23)17-8-11-22(21(28)13-17)35-15-18-5-3-4-12-29-18;1-17(2)9-8-14-33-23-13-12-18(15-21(23)28)25-24(31-4)16-20(27(32-5)26(25)29)19-10-6-7-11-22(19)30-3;1-16(2)12-13-32-22-11-10-17(14-20(22)27)24-23(30-4)15-19(26(31-5)25(24)28)18-8-6-7-9-21(18)29-3/h6-17H,18H2,1-5H3;5-16H,17H2,1-4H3;5-16,31H,17H2,1-4H3;3-14,30H,15H2,1-2H3,(H,31,32);6-7,9-13,15-16,29H,8,14H2,1-5H3;6-12,14-15,28H,13H2,1-5H3.

What are the key properties of 2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxy-5-(2-methoxyphenyl)phenol;2-[3-fluoro-4-(4-methylpent-3-enoxy)phenyl]-3,6-dimethoxy-5-(2-methoxyphenyl)phenol;2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-3,6-dimethoxy-5-(2-methoxyphenyl)phenol;[2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-3,6-dimethoxy-5-(2-methoxyphenyl)phenyl] methanesulfonate;2-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxybenzoic acid;methyl 2-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate?

2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxy-5-(2-methoxyphenyl)phenol;2-[3-fluoro-4-(4-methylpent-3-enoxy)phenyl]-3,6-dimethoxy-5-(2-methoxyphenyl)phenol;2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-3,6-dimethoxy-5-(2-methoxyphenyl)phenol;[2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-3,6-dimethoxy-5-(2-methoxyphenyl)phenyl] methanesulfonate;2-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxybenzoic acid;methyl 2-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate has a molecular weight of 2961.23 g/mol, XLogP of 36.88, 53 rotatable bonds, 5 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxy-5-(2-methoxyphenyl)phenol;2-[3-fluoro-4-(4-methylpent-3-enoxy)phenyl]-3,6-dimethoxy-5-(2-methoxyphenyl)phenol;2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-3,6-dimethoxy-5-(2-methoxyphenyl)phenol;[2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-3,6-dimethoxy-5-(2-methoxyphenyl)phenyl] methanesulfonate;2-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxybenzoic acid;methyl 2-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate is sourced from PubChem (CID 161450334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).