1-[2-[(4-chloro-3-methylphenoxy)methyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl]-4-(2-fluorophenoxy)butan-1-one

C29H37ClFN3O5 — CID 132769468

About 1-[2-[(4-chloro-3-methylphenoxy)methyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl]-4-(2-fluorophenoxy)butan-1-one

1-[2-[(4-chloro-3-methylphenoxy)methyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl]-4-(2-fluorophenoxy)butan-1-one (PubChem CID 132769468) has the molecular formula C29H37ClFN3O5 and a molecular weight of 562.08 g/mol. Its IUPAC name is 1-[2-[(4-chloro-3-methylphenoxy)methyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl]-4-(2-fluorophenoxy)butan-1-one.

Molecular Properties

• Compound Name: 1-[2-[(4-chloro-3-methylphenoxy)methyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl]-4-(2-fluorophenoxy)butan-1-one
• PubChem CID: 132769468
• Molecular Formula: C29H37ClFN3O5
• Molecular Weight: 562.08 g/mol
• Exact Mass: 561.24
• IUPAC Name: 1-[2-[(4-chloro-3-methylphenoxy)methyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl]-4-(2-fluorophenoxy)butan-1-one
• SMILES: Cc1cc(OCC2(CC(=O)N3CCN(C)CC3)CN(C(=O)CCCOc3ccccc3F)CCO2)ccc1Cl
• InChI: InChI=1S/C29H37ClFN3O5/c1-22-18-23(9-10-24(22)30)38-21-29(19-28(36)33-13-11-32(2)12-14-33)20-34(15-17-39-29)27(35)8-5-16-37-26-7-4-3-6-25(26)31/h3-4,6-7,9-10,18H,5,8,11-17,19-21H2,1-2H3
• InChIKey: HPXOAVRHJUIMRO-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 71.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.08
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-chloro-3-methylphenoxy)methyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl]-4-(2-fluorophenoxy)butan-1-one?

The IUPAC name of 1-[2-[(4-chloro-3-methylphenoxy)methyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl]-4-(2-fluorophenoxy)butan-1-one (CID 132769468) is 1-[2-[(4-chloro-3-methylphenoxy)methyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl]-4-(2-fluorophenoxy)butan-1-one.

What is the SMILES notation for 1-[2-[(4-chloro-3-methylphenoxy)methyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl]-4-(2-fluorophenoxy)butan-1-one?

The canonical SMILES for 1-[2-[(4-chloro-3-methylphenoxy)methyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl]-4-(2-fluorophenoxy)butan-1-one is Cc1cc(OCC2(CC(=O)N3CCN(C)CC3)CN(C(=O)CCCOc3ccccc3F)CCO2)ccc1Cl.

What is the InChIKey of 1-[2-[(4-chloro-3-methylphenoxy)methyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl]-4-(2-fluorophenoxy)butan-1-one?

The InChIKey is HPXOAVRHJUIMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClFN3O5/c1-22-18-23(9-10-24(22)30)38-21-29(19-28(36)33-13-11-32(2)12-14-33)20-34(15-17-39-29)27(35)8-5-16-37-26-7-4-3-6-25(26)31/h3-4,6-7,9-10,18H,5,8,11-17,19-21H2,1-2H3.

What are the key properties of 1-[2-[(4-chloro-3-methylphenoxy)methyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl]-4-(2-fluorophenoxy)butan-1-one?

1-[2-[(4-chloro-3-methylphenoxy)methyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl]-4-(2-fluorophenoxy)butan-1-one has a molecular weight of 562.08 g/mol, XLogP of 3.79, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(4-chloro-3-methylphenoxy)methyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl]-4-(2-fluorophenoxy)butan-1-one is sourced from PubChem (CID 132769468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).