[4-[4-[4-(3-methylbuta-1,3-dien-2-yloxy)-3-sulfanylphenyl]phenyl]phenyl] 2-methylprop-2-enoate

C27H24O3S — CID 170074291

About [4-[4-[4-(3-methylbuta-1,3-dien-2-yloxy)-3-sulfanylphenyl]phenyl]phenyl] 2-methylprop-2-enoate

[4-[4-[4-(3-methylbuta-1,3-dien-2-yloxy)-3-sulfanylphenyl]phenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 170074291) has the molecular formula C27H24O3S and a molecular weight of 428.55 g/mol. Its IUPAC name is [4-[4-[4-(3-methylbuta-1,3-dien-2-yloxy)-3-sulfanylphenyl]phenyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [4-[4-[4-(3-methylbuta-1,3-dien-2-yloxy)-3-sulfanylphenyl]phenyl]phenyl] 2-methylprop-2-enoate
• PubChem CID: 170074291
• Molecular Formula: C27H24O3S
• Molecular Weight: 428.55 g/mol
• Exact Mass: 428.14
• IUPAC Name: [4-[4-[4-(3-methylbuta-1,3-dien-2-yloxy)-3-sulfanylphenyl]phenyl]phenyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=C)Oc1ccc(-c2ccc(-c3ccc(OC(=O)C(=C)C)cc3)cc2)cc1S
• InChI: InChI=1S/C27H24O3S/c1-17(2)19(5)29-25-15-12-23(16-26(25)31)22-8-6-20(7-9-22)21-10-13-24(14-11-21)30-27(28)18(3)4/h6-16,31H,1,3,5H2,2,4H3
• InChIKey: WOZRXJMTFJEUDW-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 35.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.55
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(3-methylbuta-1,3-dien-2-yloxy)-3-sulfanylphenyl]phenyl]phenyl] 2-methylprop-2-enoate?

The IUPAC name of [4-[4-[4-(3-methylbuta-1,3-dien-2-yloxy)-3-sulfanylphenyl]phenyl]phenyl] 2-methylprop-2-enoate (CID 170074291) is [4-[4-[4-(3-methylbuta-1,3-dien-2-yloxy)-3-sulfanylphenyl]phenyl]phenyl] 2-methylprop-2-enoate.

What is the SMILES notation for [4-[4-[4-(3-methylbuta-1,3-dien-2-yloxy)-3-sulfanylphenyl]phenyl]phenyl] 2-methylprop-2-enoate?

The canonical SMILES for [4-[4-[4-(3-methylbuta-1,3-dien-2-yloxy)-3-sulfanylphenyl]phenyl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=C)Oc1ccc(-c2ccc(-c3ccc(OC(=O)C(=C)C)cc3)cc2)cc1S.

What is the InChIKey of [4-[4-[4-(3-methylbuta-1,3-dien-2-yloxy)-3-sulfanylphenyl]phenyl]phenyl] 2-methylprop-2-enoate?

The InChIKey is WOZRXJMTFJEUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O3S/c1-17(2)19(5)29-25-15-12-23(16-26(25)31)22-8-6-20(7-9-22)21-10-13-24(14-11-21)30-27(28)18(3)4/h6-16,31H,1,3,5H2,2,4H3.

What are the key properties of [4-[4-[4-(3-methylbuta-1,3-dien-2-yloxy)-3-sulfanylphenyl]phenyl]phenyl] 2-methylprop-2-enoate?

[4-[4-[4-(3-methylbuta-1,3-dien-2-yloxy)-3-sulfanylphenyl]phenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 428.55 g/mol, XLogP of 7.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[4-(3-methylbuta-1,3-dien-2-yloxy)-3-sulfanylphenyl]phenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 170074291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).