[1-[4-[4-methyl-2-[4-(3-phenylsulfanyl-2-prop-2-enoyloxypropoxy)phenyl]pentan-2-yl]phenoxy]-3-phenylsulfanylpropan-2-yl] prop-2-enoate

C42H46O6S2 — CID 23389637

About [1-[4-[4-methyl-2-[4-(3-phenylsulfanyl-2-prop-2-enoyloxypropoxy)phenyl]pentan-2-yl]phenoxy]-3-phenylsulfanylpropan-2-yl] prop-2-enoate

[1-[4-[4-methyl-2-[4-(3-phenylsulfanyl-2-prop-2-enoyloxypropoxy)phenyl]pentan-2-yl]phenoxy]-3-phenylsulfanylpropan-2-yl] prop-2-enoate (PubChem CID 23389637) has the molecular formula C42H46O6S2 and a molecular weight of 710.96 g/mol. Its IUPAC name is [1-[4-[4-methyl-2-[4-(3-phenylsulfanyl-2-prop-2-enoyloxypropoxy)phenyl]pentan-2-yl]phenoxy]-3-phenylsulfanylpropan-2-yl] prop-2-enoate.

Molecular Properties

• Compound Name: [1-[4-[4-methyl-2-[4-(3-phenylsulfanyl-2-prop-2-enoyloxypropoxy)phenyl]pentan-2-yl]phenoxy]-3-phenylsulfanylpropan-2-yl] prop-2-enoate
• PubChem CID: 23389637
• Molecular Formula: C42H46O6S2
• Molecular Weight: 710.96 g/mol
• Exact Mass: 710.27
• IUPAC Name: [1-[4-[4-methyl-2-[4-(3-phenylsulfanyl-2-prop-2-enoyloxypropoxy)phenyl]pentan-2-yl]phenoxy]-3-phenylsulfanylpropan-2-yl] prop-2-enoate
• SMILES: C=CC(=O)OC(COc1ccc(C(C)(CC(C)C)c2ccc(OCC(CSc3ccccc3)OC(=O)C=C)cc2)cc1)CSc1ccccc1
• InChI: InChI=1S/C42H46O6S2/c1-6-40(43)47-36(29-49-38-14-10-8-11-15-38)27-45-34-22-18-32(19-23-34)42(5,26-31(3)4)33-20-24-35(25-21-33)46-28-37(48-41(44)7-2)30-50-39-16-12-9-13-17-39/h6-25,31,36-37H,1-2,26-30H2,3-5H3
• InChIKey: XAVQVIRDIVBNJW-UHFFFAOYSA-N
• XLogP: 9.58
• TPSA: 71.06 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.96
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[4-[4-methyl-2-[4-(3-phenylsulfanyl-2-prop-2-enoyloxypropoxy)phenyl]pentan-2-yl]phenoxy]-3-phenylsulfanylpropan-2-yl] prop-2-enoate?

The IUPAC name of [1-[4-[4-methyl-2-[4-(3-phenylsulfanyl-2-prop-2-enoyloxypropoxy)phenyl]pentan-2-yl]phenoxy]-3-phenylsulfanylpropan-2-yl] prop-2-enoate (CID 23389637) is [1-[4-[4-methyl-2-[4-(3-phenylsulfanyl-2-prop-2-enoyloxypropoxy)phenyl]pentan-2-yl]phenoxy]-3-phenylsulfanylpropan-2-yl] prop-2-enoate.

What is the SMILES notation for [1-[4-[4-methyl-2-[4-(3-phenylsulfanyl-2-prop-2-enoyloxypropoxy)phenyl]pentan-2-yl]phenoxy]-3-phenylsulfanylpropan-2-yl] prop-2-enoate?

The canonical SMILES for [1-[4-[4-methyl-2-[4-(3-phenylsulfanyl-2-prop-2-enoyloxypropoxy)phenyl]pentan-2-yl]phenoxy]-3-phenylsulfanylpropan-2-yl] prop-2-enoate is C=CC(=O)OC(COc1ccc(C(C)(CC(C)C)c2ccc(OCC(CSc3ccccc3)OC(=O)C=C)cc2)cc1)CSc1ccccc1.

What is the InChIKey of [1-[4-[4-methyl-2-[4-(3-phenylsulfanyl-2-prop-2-enoyloxypropoxy)phenyl]pentan-2-yl]phenoxy]-3-phenylsulfanylpropan-2-yl] prop-2-enoate?

The InChIKey is XAVQVIRDIVBNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46O6S2/c1-6-40(43)47-36(29-49-38-14-10-8-11-15-38)27-45-34-22-18-32(19-23-34)42(5,26-31(3)4)33-20-24-35(25-21-33)46-28-37(48-41(44)7-2)30-50-39-16-12-9-13-17-39/h6-25,31,36-37H,1-2,26-30H2,3-5H3.

What are the key properties of [1-[4-[4-methyl-2-[4-(3-phenylsulfanyl-2-prop-2-enoyloxypropoxy)phenyl]pentan-2-yl]phenoxy]-3-phenylsulfanylpropan-2-yl] prop-2-enoate?

[1-[4-[4-methyl-2-[4-(3-phenylsulfanyl-2-prop-2-enoyloxypropoxy)phenyl]pentan-2-yl]phenoxy]-3-phenylsulfanylpropan-2-yl] prop-2-enoate has a molecular weight of 710.96 g/mol, XLogP of 9.58, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[4-methyl-2-[4-(3-phenylsulfanyl-2-prop-2-enoyloxypropoxy)phenyl]pentan-2-yl]phenoxy]-3-phenylsulfanylpropan-2-yl] prop-2-enoate is sourced from PubChem (CID 23389637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).