methyl 6-[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(2-hydroxy-4-methoxy-4-oxobutyl)amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoate

C55H55Cl2N5O10 — CID 152896938

About methyl 6-[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(2-hydroxy-4-methoxy-4-oxobutyl)amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoate

methyl 6-[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(2-hydroxy-4-methoxy-4-oxobutyl)amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoate (PubChem CID 152896938) has the molecular formula C55H55Cl2N5O10 and a molecular weight of 1016.98 g/mol. Its IUPAC name is methyl 6-[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(2-hydroxy-4-methoxy-4-oxobutyl)amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoate.

Molecular Properties

• Compound Name: methyl 6-[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(2-hydroxy-4-methoxy-4-oxobutyl)amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoate
• PubChem CID: 152896938
• Molecular Formula: C55H55Cl2N5O10
• Molecular Weight: 1016.98 g/mol
• Exact Mass: 1015.33
• IUPAC Name: methyl 6-[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(2-hydroxy-4-methoxy-4-oxobutyl)amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoate
• SMILES: COC(=O)CC(O)CCCc1cc(Cl)c(OCc2cccc(-c3cccc(COc4cc(OCc5cncc(C#N)c5)c(CNCC(O)CC(=O)OC)cc4Cl)c3C)c2C)cc1OCc1cncc(C#N)c1
• InChI: InChI=1S/C55H55Cl2N5O10/c1-34-41(32-71-52-20-50(69-30-38-14-36(22-58)24-60-26-38)40(16-48(52)56)8-5-11-44(63)18-54(65)67-3)9-6-12-46(34)47-13-7-10-42(35(47)2)33-72-53-21-51(70-31-39-15-37(23-59)25-61-27-39)43(17-49(53)57)28-62-29-45(64)19-55(66)68-4/h6-7,9-10,12-17,20-21,24-27,44-45,62-64H,5,8,11,18-19,28-33H2,1-4H3
• InChIKey: UEOLRWWOCBLTBC-UHFFFAOYSA-N
• XLogP: 9.39
• TPSA: 215.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 25
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1016.98
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of methyl 6-[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(2-hydroxy-4-methoxy-4-oxobutyl)amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoate?

The IUPAC name of methyl 6-[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(2-hydroxy-4-methoxy-4-oxobutyl)amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoate (CID 152896938) is methyl 6-[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(2-hydroxy-4-methoxy-4-oxobutyl)amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoate.

What is the SMILES notation for methyl 6-[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(2-hydroxy-4-methoxy-4-oxobutyl)amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoate?

The canonical SMILES for methyl 6-[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(2-hydroxy-4-methoxy-4-oxobutyl)amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoate is COC(=O)CC(O)CCCc1cc(Cl)c(OCc2cccc(-c3cccc(COc4cc(OCc5cncc(C#N)c5)c(CNCC(O)CC(=O)OC)cc4Cl)c3C)c2C)cc1OCc1cncc(C#N)c1.

What is the InChIKey of methyl 6-[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(2-hydroxy-4-methoxy-4-oxobutyl)amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoate?

The InChIKey is UEOLRWWOCBLTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H55Cl2N5O10/c1-34-41(32-71-52-20-50(69-30-38-14-36(22-58)24-60-26-38)40(16-48(52)56)8-5-11-44(63)18-54(65)67-3)9-6-12-46(34)47-13-7-10-42(35(47)2)33-72-53-21-51(70-31-39-15-37(23-59)25-61-27-39)43(17-49(53)57)28-62-29-45(64)19-55(66)68-4/h6-7,9-10,12-17,20-21,24-27,44-45,62-64H,5,8,11,18-19,28-33H2,1-4H3.

What are the key properties of methyl 6-[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(2-hydroxy-4-methoxy-4-oxobutyl)amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoate?

methyl 6-[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(2-hydroxy-4-methoxy-4-oxobutyl)amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoate has a molecular weight of 1016.98 g/mol, XLogP of 9.39, 25 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(2-hydroxy-4-methoxy-4-oxobutyl)amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoate is sourced from PubChem (CID 152896938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).