5-[[4-chloro-5-[[6-chloro-1-[3-hydroxy-2-(hydroxymethyl)propoxy]-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile

C36H41Cl2N3O7 — CID 175385574

About 5-[[4-chloro-5-[[6-chloro-1-[3-hydroxy-2-(hydroxymethyl)propoxy]-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-5-[[6-chloro-1-[3-hydroxy-2-(hydroxymethyl)propoxy]-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 175385574) has the molecular formula C36H41Cl2N3O7 and a molecular weight of 698.64 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[6-chloro-1-[3-hydroxy-2-(hydroxymethyl)propoxy]-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-5-[[6-chloro-1-[3-hydroxy-2-(hydroxymethyl)propoxy]-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 175385574
• Molecular Formula: C36H41Cl2N3O7
• Molecular Weight: 698.64 g/mol
• Exact Mass: 697.23
• IUPAC Name: 5-[[4-chloro-5-[[6-chloro-1-[3-hydroxy-2-(hydroxymethyl)propoxy]-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: CC(CO)(CO)NCc1cc(Cl)c(OCC2(OCC(CO)CO)C=CC=C(c3ccccc3)C2(C)Cl)cc1OCc1cncc(C#N)c1
• InChI: InChI=1S/C36H41Cl2N3O7/c1-34(22-44,23-45)41-17-29-12-31(37)33(13-32(29)46-20-26-11-25(14-39)15-40-16-26)47-24-36(48-21-27(18-42)19-43)10-6-9-30(35(36,2)38)28-7-4-3-5-8-28/h3-13,15-16,27,41-45H,17-24H2,1-2H3
• InChIKey: LWTVOMOEVIGHIA-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 157.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	698.64
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-5-[[6-chloro-1-[3-hydroxy-2-(hydroxymethyl)propoxy]-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-chloro-5-[[6-chloro-1-[3-hydroxy-2-(hydroxymethyl)propoxy]-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 175385574) is 5-[[4-chloro-5-[[6-chloro-1-[3-hydroxy-2-(hydroxymethyl)propoxy]-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[4-chloro-5-[[6-chloro-1-[3-hydroxy-2-(hydroxymethyl)propoxy]-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[4-chloro-5-[[6-chloro-1-[3-hydroxy-2-(hydroxymethyl)propoxy]-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is CC(CO)(CO)NCc1cc(Cl)c(OCC2(OCC(CO)CO)C=CC=C(c3ccccc3)C2(C)Cl)cc1OCc1cncc(C#N)c1.

What is the InChIKey of 5-[[4-chloro-5-[[6-chloro-1-[3-hydroxy-2-(hydroxymethyl)propoxy]-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is LWTVOMOEVIGHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41Cl2N3O7/c1-34(22-44,23-45)41-17-29-12-31(37)33(13-32(29)46-20-26-11-25(14-39)15-40-16-26)47-24-36(48-21-27(18-42)19-43)10-6-9-30(35(36,2)38)28-7-4-3-5-8-28/h3-13,15-16,27,41-45H,17-24H2,1-2H3.

What are the key properties of 5-[[4-chloro-5-[[6-chloro-1-[3-hydroxy-2-(hydroxymethyl)propoxy]-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

5-[[4-chloro-5-[[6-chloro-1-[3-hydroxy-2-(hydroxymethyl)propoxy]-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 698.64 g/mol, XLogP of 4.40, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-5-[[6-chloro-1-[3-hydroxy-2-(hydroxymethyl)propoxy]-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 175385574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).