methyl (E)-2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-(4-methylsulfanylphenyl)prop-2-enoate

C29H33NO6S — CID 25265393

About methyl (E)-2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-(4-methylsulfanylphenyl)prop-2-enoate

methyl (E)-2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-(4-methylsulfanylphenyl)prop-2-enoate (PubChem CID 25265393) has the molecular formula C29H33NO6S and a molecular weight of 523.65 g/mol. Its IUPAC name is methyl (E)-2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-(4-methylsulfanylphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-(4-methylsulfanylphenyl)prop-2-enoate
• PubChem CID: 25265393
• Molecular Formula: C29H33NO6S
• Molecular Weight: 523.65 g/mol
• Exact Mass: 523.20
• IUPAC Name: methyl (E)-2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-(4-methylsulfanylphenyl)prop-2-enoate
• SMILES: COC(=O)/C(=C/c1ccc(SC)cc1)c1ccc(OCC(O)CNCc2ccc(OC)cc2OC)cc1
• InChI: InChI=1S/C29H33NO6S/c1-33-25-12-9-22(28(16-25)34-2)17-30-18-23(31)19-36-24-10-7-21(8-11-24)27(29(32)35-3)15-20-5-13-26(37-4)14-6-20/h5-16,23,30-31H,17-19H2,1-4H3/b27-15+
• InChIKey: KJQVUXLAEKZGHP-JFLMPSFJSA-N
• XLogP: 4.67
• TPSA: 86.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.65
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-(4-methylsulfanylphenyl)prop-2-enoate?

The IUPAC name of methyl (E)-2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-(4-methylsulfanylphenyl)prop-2-enoate (CID 25265393) is methyl (E)-2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-(4-methylsulfanylphenyl)prop-2-enoate.

What is the SMILES notation for methyl (E)-2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-(4-methylsulfanylphenyl)prop-2-enoate?

The canonical SMILES for methyl (E)-2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-(4-methylsulfanylphenyl)prop-2-enoate is COC(=O)/C(=C/c1ccc(SC)cc1)c1ccc(OCC(O)CNCc2ccc(OC)cc2OC)cc1.

What is the InChIKey of methyl (E)-2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-(4-methylsulfanylphenyl)prop-2-enoate?

The InChIKey is KJQVUXLAEKZGHP-JFLMPSFJSA-N. The full InChI is InChI=1S/C29H33NO6S/c1-33-25-12-9-22(28(16-25)34-2)17-30-18-23(31)19-36-24-10-7-21(8-11-24)27(29(32)35-3)15-20-5-13-26(37-4)14-6-20/h5-16,23,30-31H,17-19H2,1-4H3/b27-15+.

What are the key properties of methyl (E)-2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-(4-methylsulfanylphenyl)prop-2-enoate?

methyl (E)-2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-(4-methylsulfanylphenyl)prop-2-enoate has a molecular weight of 523.65 g/mol, XLogP of 4.67, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-(4-methylsulfanylphenyl)prop-2-enoate is sourced from PubChem (CID 25265393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).