3-[4-[2-[4-[2-(4-methoxyphenyl)ethynyl]-6-methylcyclohexa-1,3-dien-1-yl]ethynyl]phenoxy]propyl prop-2-enoate

C30H28O4 — CID 134186858

About 3-[4-[2-[4-[2-(4-methoxyphenyl)ethynyl]-6-methylcyclohexa-1,3-dien-1-yl]ethynyl]phenoxy]propyl prop-2-enoate

3-[4-[2-[4-[2-(4-methoxyphenyl)ethynyl]-6-methylcyclohexa-1,3-dien-1-yl]ethynyl]phenoxy]propyl prop-2-enoate (PubChem CID 134186858) has the molecular formula C30H28O4 and a molecular weight of 452.55 g/mol. Its IUPAC name is 3-[4-[2-[4-[2-(4-methoxyphenyl)ethynyl]-6-methylcyclohexa-1,3-dien-1-yl]ethynyl]phenoxy]propyl prop-2-enoate.

Molecular Properties

• Compound Name: 3-[4-[2-[4-[2-(4-methoxyphenyl)ethynyl]-6-methylcyclohexa-1,3-dien-1-yl]ethynyl]phenoxy]propyl prop-2-enoate
• PubChem CID: 134186858
• Molecular Formula: C30H28O4
• Molecular Weight: 452.55 g/mol
• Exact Mass: 452.20
• IUPAC Name: 3-[4-[2-[4-[2-(4-methoxyphenyl)ethynyl]-6-methylcyclohexa-1,3-dien-1-yl]ethynyl]phenoxy]propyl prop-2-enoate
• SMILES: C=CC(=O)OCCCOc1ccc(C#CC2=CC=C(C#Cc3ccc(OC)cc3)CC2C)cc1
• InChI: InChI=1S/C30H28O4/c1-4-30(31)34-21-5-20-33-29-18-12-25(13-19-29)8-14-27-15-9-26(22-23(27)2)7-6-24-10-16-28(32-3)17-11-24/h4,9-13,15-19,23H,1,5,20-22H2,2-3H3
• InChIKey: WXAYZDQWVLHOGK-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.55
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-[2-(4-methoxyphenyl)ethynyl]-6-methylcyclohexa-1,3-dien-1-yl]ethynyl]phenoxy]propyl prop-2-enoate?

The IUPAC name of 3-[4-[2-[4-[2-(4-methoxyphenyl)ethynyl]-6-methylcyclohexa-1,3-dien-1-yl]ethynyl]phenoxy]propyl prop-2-enoate (CID 134186858) is 3-[4-[2-[4-[2-(4-methoxyphenyl)ethynyl]-6-methylcyclohexa-1,3-dien-1-yl]ethynyl]phenoxy]propyl prop-2-enoate.

What is the SMILES notation for 3-[4-[2-[4-[2-(4-methoxyphenyl)ethynyl]-6-methylcyclohexa-1,3-dien-1-yl]ethynyl]phenoxy]propyl prop-2-enoate?

The canonical SMILES for 3-[4-[2-[4-[2-(4-methoxyphenyl)ethynyl]-6-methylcyclohexa-1,3-dien-1-yl]ethynyl]phenoxy]propyl prop-2-enoate is C=CC(=O)OCCCOc1ccc(C#CC2=CC=C(C#Cc3ccc(OC)cc3)CC2C)cc1.

What is the InChIKey of 3-[4-[2-[4-[2-(4-methoxyphenyl)ethynyl]-6-methylcyclohexa-1,3-dien-1-yl]ethynyl]phenoxy]propyl prop-2-enoate?

The InChIKey is WXAYZDQWVLHOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28O4/c1-4-30(31)34-21-5-20-33-29-18-12-25(13-19-29)8-14-27-15-9-26(22-23(27)2)7-6-24-10-16-28(32-3)17-11-24/h4,9-13,15-19,23H,1,5,20-22H2,2-3H3.

What are the key properties of 3-[4-[2-[4-[2-(4-methoxyphenyl)ethynyl]-6-methylcyclohexa-1,3-dien-1-yl]ethynyl]phenoxy]propyl prop-2-enoate?

3-[4-[2-[4-[2-(4-methoxyphenyl)ethynyl]-6-methylcyclohexa-1,3-dien-1-yl]ethynyl]phenoxy]propyl prop-2-enoate has a molecular weight of 452.55 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[4-[2-(4-methoxyphenyl)ethynyl]-6-methylcyclohexa-1,3-dien-1-yl]ethynyl]phenoxy]propyl prop-2-enoate is sourced from PubChem (CID 134186858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).