3-[4-[2-[2-methyl-4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]phenyl]ethynyl]cyclohexa-1,3-dien-1-yl]oxypropyl prop-2-enoate

C35H34O6 — CID 90231768

About 3-[4-[2-[2-methyl-4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]phenyl]ethynyl]cyclohexa-1,3-dien-1-yl]oxypropyl prop-2-enoate

3-[4-[2-[2-methyl-4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]phenyl]ethynyl]cyclohexa-1,3-dien-1-yl]oxypropyl prop-2-enoate (PubChem CID 90231768) has the molecular formula C35H34O6 and a molecular weight of 550.65 g/mol. Its IUPAC name is 3-[4-[2-[2-methyl-4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]phenyl]ethynyl]cyclohexa-1,3-dien-1-yl]oxypropyl prop-2-enoate.

Molecular Properties

• Compound Name: 3-[4-[2-[2-methyl-4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]phenyl]ethynyl]cyclohexa-1,3-dien-1-yl]oxypropyl prop-2-enoate
• PubChem CID: 90231768
• Molecular Formula: C35H34O6
• Molecular Weight: 550.65 g/mol
• Exact Mass: 550.24
• IUPAC Name: 3-[4-[2-[2-methyl-4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]phenyl]ethynyl]cyclohexa-1,3-dien-1-yl]oxypropyl prop-2-enoate
• SMILES: C=CC(=O)OCCCOC1=CC=C(C#Cc2ccc(C#Cc3ccc(OCCCOC(=O)C=C)cc3)cc2C)CC1
• InChI: InChI=1S/C35H34O6/c1-4-34(36)40-24-6-22-38-32-18-12-28(13-19-32)8-9-30-11-17-31(27(3)26-30)16-10-29-14-20-33(21-15-29)39-23-7-25-41-35(37)5-2/h4-5,11-14,17-20,26H,1-2,6-7,15,21-25H2,3H3
• InChIKey: OVBKIUGMQPYBST-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.65
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[2-methyl-4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]phenyl]ethynyl]cyclohexa-1,3-dien-1-yl]oxypropyl prop-2-enoate?

The IUPAC name of 3-[4-[2-[2-methyl-4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]phenyl]ethynyl]cyclohexa-1,3-dien-1-yl]oxypropyl prop-2-enoate (CID 90231768) is 3-[4-[2-[2-methyl-4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]phenyl]ethynyl]cyclohexa-1,3-dien-1-yl]oxypropyl prop-2-enoate.

What is the SMILES notation for 3-[4-[2-[2-methyl-4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]phenyl]ethynyl]cyclohexa-1,3-dien-1-yl]oxypropyl prop-2-enoate?

The canonical SMILES for 3-[4-[2-[2-methyl-4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]phenyl]ethynyl]cyclohexa-1,3-dien-1-yl]oxypropyl prop-2-enoate is C=CC(=O)OCCCOC1=CC=C(C#Cc2ccc(C#Cc3ccc(OCCCOC(=O)C=C)cc3)cc2C)CC1.

What is the InChIKey of 3-[4-[2-[2-methyl-4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]phenyl]ethynyl]cyclohexa-1,3-dien-1-yl]oxypropyl prop-2-enoate?

The InChIKey is OVBKIUGMQPYBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34O6/c1-4-34(36)40-24-6-22-38-32-18-12-28(13-19-32)8-9-30-11-17-31(27(3)26-30)16-10-29-14-20-33(21-15-29)39-23-7-25-41-35(37)5-2/h4-5,11-14,17-20,26H,1-2,6-7,15,21-25H2,3H3.

What are the key properties of 3-[4-[2-[2-methyl-4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]phenyl]ethynyl]cyclohexa-1,3-dien-1-yl]oxypropyl prop-2-enoate?

3-[4-[2-[2-methyl-4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]phenyl]ethynyl]cyclohexa-1,3-dien-1-yl]oxypropyl prop-2-enoate has a molecular weight of 550.65 g/mol, XLogP of 5.98, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[2-methyl-4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]phenyl]ethynyl]cyclohexa-1,3-dien-1-yl]oxypropyl prop-2-enoate is sourced from PubChem (CID 90231768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).