methyl 3-[4-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylphenoxy]-2-methylpropanoate

C25H30Cl2N2O5S — CID 67169322

About methyl 3-[4-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylphenoxy]-2-methylpropanoate

methyl 3-[4-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylphenoxy]-2-methylpropanoate (PubChem CID 67169322) has the molecular formula C25H30Cl2N2O5S and a molecular weight of 541.50 g/mol. Its IUPAC name is methyl 3-[4-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylphenoxy]-2-methylpropanoate.

Molecular Properties

• Compound Name: methyl 3-[4-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylphenoxy]-2-methylpropanoate
• PubChem CID: 67169322
• Molecular Formula: C25H30Cl2N2O5S
• Molecular Weight: 541.50 g/mol
• Exact Mass: 540.13
• IUPAC Name: methyl 3-[4-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylphenoxy]-2-methylpropanoate
• SMILES: COC(=O)C(C)COc1ccc(SCC(=O)NCC2CN(Cc3ccc(Cl)c(Cl)c3)CCO2)cc1
• InChI: InChI=1S/C25H30Cl2N2O5S/c1-17(25(31)32-2)15-34-19-4-6-21(7-5-19)35-16-24(30)28-12-20-14-29(9-10-33-20)13-18-3-8-22(26)23(27)11-18/h3-8,11,17,20H,9-10,12-16H2,1-2H3,(H,28,30)
• InChIKey: OFCSGRXHGABIKV-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.50
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylphenoxy]-2-methylpropanoate?

The IUPAC name of methyl 3-[4-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylphenoxy]-2-methylpropanoate (CID 67169322) is methyl 3-[4-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylphenoxy]-2-methylpropanoate.

What is the SMILES notation for methyl 3-[4-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylphenoxy]-2-methylpropanoate?

The canonical SMILES for methyl 3-[4-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylphenoxy]-2-methylpropanoate is COC(=O)C(C)COc1ccc(SCC(=O)NCC2CN(Cc3ccc(Cl)c(Cl)c3)CCO2)cc1.

What is the InChIKey of methyl 3-[4-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylphenoxy]-2-methylpropanoate?

The InChIKey is OFCSGRXHGABIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2N2O5S/c1-17(25(31)32-2)15-34-19-4-6-21(7-5-19)35-16-24(30)28-12-20-14-29(9-10-33-20)13-18-3-8-22(26)23(27)11-18/h3-8,11,17,20H,9-10,12-16H2,1-2H3,(H,28,30).

What are the key properties of methyl 3-[4-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylphenoxy]-2-methylpropanoate?

methyl 3-[4-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylphenoxy]-2-methylpropanoate has a molecular weight of 541.50 g/mol, XLogP of 4.29, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylphenoxy]-2-methylpropanoate is sourced from PubChem (CID 67169322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).