5-chloro-4-[[3-[3-(3-chloropropoxy)-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(3,5-difluorophenyl)methoxy]benzaldehyde;5-chloro-2-[(3,5-difluorophenyl)methoxy]-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde;5-chloro-2-[(3,5-difluorophenyl)methoxy]-4-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzaldehyde;5-chloro-2-hydroxy-4-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzaldehyde

C117H116B2Cl5F6NO19 — CID 161057553

About 5-chloro-4-[[3-[3-(3-chloropropoxy)-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(3,5-difluorophenyl)methoxy]benzaldehyde;5-chloro-2-[(3,5-difluorophenyl)methoxy]-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde;5-chloro-2-[(3,5-difluorophenyl)methoxy]-4-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzaldehyde;5-chloro-2-hydroxy-4-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzaldehyde

5-chloro-4-[[3-[3-(3-chloropropoxy)-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(3,5-difluorophenyl)methoxy]benzaldehyde;5-chloro-2-[(3,5-difluorophenyl)methoxy]-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde;5-chloro-2-[(3,5-difluorophenyl)methoxy]-4-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzaldehyde;5-chloro-2-hydroxy-4-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzaldehyde (PubChem CID 161057553) has the molecular formula C117H116B2Cl5F6NO19 and a molecular weight of 2153.08 g/mol. Its IUPAC name is 5-chloro-4-[[3-[3-(3-chloropropoxy)-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(3,5-difluorophenyl)methoxy]benzaldehyde;5-chloro-2-[(3,5-difluorophenyl)methoxy]-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde;5-chloro-2-[(3,5-difluorophenyl)methoxy]-4-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzaldehyde;5-chloro-2-hydroxy-4-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzaldehyde.

Molecular Properties

• Compound Name: 5-chloro-4-[[3-[3-(3-chloropropoxy)-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(3,5-difluorophenyl)methoxy]benzaldehyde;5-chloro-2-[(3,5-difluorophenyl)methoxy]-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde;5-chloro-2-[(3,5-difluorophenyl)methoxy]-4-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzaldehyde;5-chloro-2-hydroxy-4-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzaldehyde
• PubChem CID: 161057553
• Molecular Formula: C117H116B2Cl5F6NO19
• Molecular Weight: 2153.08 g/mol
• Exact Mass: 2149.67
• IUPAC Name: 5-chloro-4-[[3-[3-(3-chloropropoxy)-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(3,5-difluorophenyl)methoxy]benzaldehyde;5-chloro-2-[(3,5-difluorophenyl)methoxy]-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde;5-chloro-2-[(3,5-difluorophenyl)methoxy]-4-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzaldehyde;5-chloro-2-hydroxy-4-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzaldehyde
• SMILES: Cc1c(COc2cc(O)c(C=O)cc2Cl)cccc1B1OC(C)(C)C(C)(C)O1.Cc1c(COc2cc(OCc3cc(F)cc(F)c3)c(C=O)cc2Cl)cccc1-c1cccc(OCCCCl)c1C.Cc1c(COc2cc(OCc3cc(F)cc(F)c3)c(C=O)cc2Cl)cccc1-c1cccc(OCCCN2CC[C@@H](O)C2)c1C.Cc1c(COc2cc(OCc3cc(F)cc(F)c3)c(C=O)cc2Cl)cccc1B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C36H36ClF2NO5.C32H28Cl2F2O4.C28H28BClF2O5.C21H24BClO5/c1-23-26(22-45-36-18-35(27(20-41)16-33(36)37)44-21-25-14-28(38)17-29(39)15-25)6-3-7-31(23)32-8-4-9-34(24(32)2)43-13-5-11-40-12-10-30(42)19-40;1-20-23(6-3-7-27(20)28-8-4-9-30(21(28)2)38-11-5-10-33)19-40-32-16-31(24(17-37)14-29(32)34)39-18-22-12-25(35)15-26(36)13-22;1-17-19(7-6-8-23(17)29-36-27(2,3)28(4,5)37-29)16-35-26-13-25(20(14-33)11-24(26)30)34-15-18-9-21(31)12-22(32)10-18;1-13-14(12-26-19-10-18(25)15(11-24)9-17(19)23)7-6-8-16(13)22-27-20(2,3)21(4,5)28-22/h3-4,6-9,14-18,20,30,42H,5,10-13,19,21-22H2,1-2H3;3-4,6-9,12-17H,5,10-11,18-19H2,1-2H3;6-14H,15-16H2,1-5H3;6-11,25H,12H2,1-5H3/t30-;;;/m1.../s1
• InChIKey: UCYLRPBDMBMLIE-IAHZSBLGSA-N
• XLogP: 26.83
• TPSA: 231.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 38
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2153.08
LogP ≤ 5	26.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[3-[3-(3-chloropropoxy)-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(3,5-difluorophenyl)methoxy]benzaldehyde;5-chloro-2-[(3,5-difluorophenyl)methoxy]-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde;5-chloro-2-[(3,5-difluorophenyl)methoxy]-4-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzaldehyde;5-chloro-2-hydroxy-4-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzaldehyde?

The IUPAC name of 5-chloro-4-[[3-[3-(3-chloropropoxy)-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(3,5-difluorophenyl)methoxy]benzaldehyde;5-chloro-2-[(3,5-difluorophenyl)methoxy]-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde;5-chloro-2-[(3,5-difluorophenyl)methoxy]-4-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzaldehyde;5-chloro-2-hydroxy-4-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzaldehyde (CID 161057553) is 5-chloro-4-[[3-[3-(3-chloropropoxy)-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(3,5-difluorophenyl)methoxy]benzaldehyde;5-chloro-2-[(3,5-difluorophenyl)methoxy]-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde;5-chloro-2-[(3,5-difluorophenyl)methoxy]-4-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzaldehyde;5-chloro-2-hydroxy-4-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzaldehyde.

What is the SMILES notation for 5-chloro-4-[[3-[3-(3-chloropropoxy)-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(3,5-difluorophenyl)methoxy]benzaldehyde;5-chloro-2-[(3,5-difluorophenyl)methoxy]-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde;5-chloro-2-[(3,5-difluorophenyl)methoxy]-4-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzaldehyde;5-chloro-2-hydroxy-4-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzaldehyde?

The canonical SMILES for 5-chloro-4-[[3-[3-(3-chloropropoxy)-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(3,5-difluorophenyl)methoxy]benzaldehyde;5-chloro-2-[(3,5-difluorophenyl)methoxy]-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde;5-chloro-2-[(3,5-difluorophenyl)methoxy]-4-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzaldehyde;5-chloro-2-hydroxy-4-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzaldehyde is Cc1c(COc2cc(O)c(C=O)cc2Cl)cccc1B1OC(C)(C)C(C)(C)O1.Cc1c(COc2cc(OCc3cc(F)cc(F)c3)c(C=O)cc2Cl)cccc1-c1cccc(OCCCCl)c1C.Cc1c(COc2cc(OCc3cc(F)cc(F)c3)c(C=O)cc2Cl)cccc1-c1cccc(OCCCN2CC[C@@H](O)C2)c1C.Cc1c(COc2cc(OCc3cc(F)cc(F)c3)c(C=O)cc2Cl)cccc1B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of 5-chloro-4-[[3-[3-(3-chloropropoxy)-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(3,5-difluorophenyl)methoxy]benzaldehyde;5-chloro-2-[(3,5-difluorophenyl)methoxy]-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde;5-chloro-2-[(3,5-difluorophenyl)methoxy]-4-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzaldehyde;5-chloro-2-hydroxy-4-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzaldehyde?

The InChIKey is UCYLRPBDMBMLIE-IAHZSBLGSA-N. The full InChI is InChI=1S/C36H36ClF2NO5.C32H28Cl2F2O4.C28H28BClF2O5.C21H24BClO5/c1-23-26(22-45-36-18-35(27(20-41)16-33(36)37)44-21-25-14-28(38)17-29(39)15-25)6-3-7-31(23)32-8-4-9-34(24(32)2)43-13-5-11-40-12-10-30(42)19-40;1-20-23(6-3-7-27(20)28-8-4-9-30(21(28)2)38-11-5-10-33)19-40-32-16-31(24(17-37)14-29(32)34)39-18-22-12-25(35)15-26(36)13-22;1-17-19(7-6-8-23(17)29-36-27(2,3)28(4,5)37-29)16-35-26-13-25(20(14-33)11-24(26)30)34-15-18-9-21(31)12-22(32)10-18;1-13-14(12-26-19-10-18(25)15(11-24)9-17(19)23)7-6-8-16(13)22-27-20(2,3)21(4,5)28-22/h3-4,6-9,14-18,20,30,42H,5,10-13,19,21-22H2,1-2H3;3-4,6-9,12-17H,5,10-11,18-19H2,1-2H3;6-14H,15-16H2,1-5H3;6-11,25H,12H2,1-5H3/t30-;;;/m1.../s1.

What are the key properties of 5-chloro-4-[[3-[3-(3-chloropropoxy)-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(3,5-difluorophenyl)methoxy]benzaldehyde;5-chloro-2-[(3,5-difluorophenyl)methoxy]-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde;5-chloro-2-[(3,5-difluorophenyl)methoxy]-4-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzaldehyde;5-chloro-2-hydroxy-4-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzaldehyde?

5-chloro-4-[[3-[3-(3-chloropropoxy)-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(3,5-difluorophenyl)methoxy]benzaldehyde;5-chloro-2-[(3,5-difluorophenyl)methoxy]-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde;5-chloro-2-[(3,5-difluorophenyl)methoxy]-4-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzaldehyde;5-chloro-2-hydroxy-4-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzaldehyde has a molecular weight of 2153.08 g/mol, XLogP of 26.83, 38 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-[[3-[3-(3-chloropropoxy)-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(3,5-difluorophenyl)methoxy]benzaldehyde;5-chloro-2-[(3,5-difluorophenyl)methoxy]-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde;5-chloro-2-[(3,5-difluorophenyl)methoxy]-4-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzaldehyde;5-chloro-2-hydroxy-4-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzaldehyde is sourced from PubChem (CID 161057553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).