4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]sulfanylcarbonylphenyl]phenoxy]butyl 2-methylprop-2-enoate

C31H30O6S — CID 155241445

About 4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]sulfanylcarbonylphenyl]phenoxy]butyl 2-methylprop-2-enoate

4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]sulfanylcarbonylphenyl]phenoxy]butyl 2-methylprop-2-enoate (PubChem CID 155241445) has the molecular formula C31H30O6S and a molecular weight of 530.64 g/mol. Its IUPAC name is 4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]sulfanylcarbonylphenyl]phenoxy]butyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]sulfanylcarbonylphenyl]phenoxy]butyl 2-methylprop-2-enoate
• PubChem CID: 155241445
• Molecular Formula: C31H30O6S
• Molecular Weight: 530.64 g/mol
• Exact Mass: 530.18
• IUPAC Name: 4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]sulfanylcarbonylphenyl]phenoxy]butyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCCOc1ccc(-c2ccc(C(=O)Sc3ccc(OC(=O)C(=C)C)cc3)cc2)cc1
• InChI: InChI=1S/C31H30O6S/c1-21(2)29(32)36-20-6-5-19-35-26-13-11-24(12-14-26)23-7-9-25(10-8-23)31(34)38-28-17-15-27(16-18-28)37-30(33)22(3)4/h7-18H,1,3,5-6,19-20H2,2,4H3
• InChIKey: HLJFEGLYXCKLRA-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 78.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.64
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]sulfanylcarbonylphenyl]phenoxy]butyl 2-methylprop-2-enoate?

The IUPAC name of 4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]sulfanylcarbonylphenyl]phenoxy]butyl 2-methylprop-2-enoate (CID 155241445) is 4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]sulfanylcarbonylphenyl]phenoxy]butyl 2-methylprop-2-enoate.

What is the SMILES notation for 4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]sulfanylcarbonylphenyl]phenoxy]butyl 2-methylprop-2-enoate?

The canonical SMILES for 4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]sulfanylcarbonylphenyl]phenoxy]butyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCOc1ccc(-c2ccc(C(=O)Sc3ccc(OC(=O)C(=C)C)cc3)cc2)cc1.

What is the InChIKey of 4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]sulfanylcarbonylphenyl]phenoxy]butyl 2-methylprop-2-enoate?

The InChIKey is HLJFEGLYXCKLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30O6S/c1-21(2)29(32)36-20-6-5-19-35-26-13-11-24(12-14-26)23-7-9-25(10-8-23)31(34)38-28-17-15-27(16-18-28)37-30(33)22(3)4/h7-18H,1,3,5-6,19-20H2,2,4H3.

What are the key properties of 4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]sulfanylcarbonylphenyl]phenoxy]butyl 2-methylprop-2-enoate?

4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]sulfanylcarbonylphenyl]phenoxy]butyl 2-methylprop-2-enoate has a molecular weight of 530.64 g/mol, XLogP of 7.05, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]sulfanylcarbonylphenyl]phenoxy]butyl 2-methylprop-2-enoate is sourced from PubChem (CID 155241445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).