7-butoxy-3-[(E)-1,2-difluoro-2-[4-[(3E)-octa-3,7-dienyl]cyclohexyl]ethenyl]-8-fluoroisochromen-1-one

C29H35F3O3 — CID 134190990

About 7-butoxy-3-[(E)-1,2-difluoro-2-[4-[(3E)-octa-3,7-dienyl]cyclohexyl]ethenyl]-8-fluoroisochromen-1-one

7-butoxy-3-[(E)-1,2-difluoro-2-[4-[(3E)-octa-3,7-dienyl]cyclohexyl]ethenyl]-8-fluoroisochromen-1-one (PubChem CID 134190990) has the molecular formula C29H35F3O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is 7-butoxy-3-[(E)-1,2-difluoro-2-[4-[(3E)-octa-3,7-dienyl]cyclohexyl]ethenyl]-8-fluoroisochromen-1-one.

Molecular Properties

• Compound Name: 7-butoxy-3-[(E)-1,2-difluoro-2-[4-[(3E)-octa-3,7-dienyl]cyclohexyl]ethenyl]-8-fluoroisochromen-1-one
• PubChem CID: 134190990
• Molecular Formula: C29H35F3O3
• Molecular Weight: 488.59 g/mol
• Exact Mass: 488.25
• IUPAC Name: 7-butoxy-3-[(E)-1,2-difluoro-2-[4-[(3E)-octa-3,7-dienyl]cyclohexyl]ethenyl]-8-fluoroisochromen-1-one
• SMILES: C=CCC/C=C/CCC1CCC(/C(F)=C(\F)c2cc3ccc(OCCCC)c(F)c3c(=O)o2)CC1
• InChI: InChI=1S/C29H35F3O3/c1-3-5-7-8-9-10-11-20-12-14-21(15-13-20)26(30)28(32)24-19-22-16-17-23(34-18-6-4-2)27(31)25(22)29(33)35-24/h3,8-9,16-17,19-21H,1,4-7,10-15,18H2,2H3/b9-8+,28-26+
• InChIKey: SYIHYYHYVOFJFK-WBJILXIBSA-N
• XLogP: 8.83
• TPSA: 39.44 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.59
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-butoxy-3-[(E)-1,2-difluoro-2-[4-[(3E)-octa-3,7-dienyl]cyclohexyl]ethenyl]-8-fluoroisochromen-1-one?

The IUPAC name of 7-butoxy-3-[(E)-1,2-difluoro-2-[4-[(3E)-octa-3,7-dienyl]cyclohexyl]ethenyl]-8-fluoroisochromen-1-one (CID 134190990) is 7-butoxy-3-[(E)-1,2-difluoro-2-[4-[(3E)-octa-3,7-dienyl]cyclohexyl]ethenyl]-8-fluoroisochromen-1-one.

What is the SMILES notation for 7-butoxy-3-[(E)-1,2-difluoro-2-[4-[(3E)-octa-3,7-dienyl]cyclohexyl]ethenyl]-8-fluoroisochromen-1-one?

The canonical SMILES for 7-butoxy-3-[(E)-1,2-difluoro-2-[4-[(3E)-octa-3,7-dienyl]cyclohexyl]ethenyl]-8-fluoroisochromen-1-one is C=CCC/C=C/CCC1CCC(/C(F)=C(\F)c2cc3ccc(OCCCC)c(F)c3c(=O)o2)CC1.

What is the InChIKey of 7-butoxy-3-[(E)-1,2-difluoro-2-[4-[(3E)-octa-3,7-dienyl]cyclohexyl]ethenyl]-8-fluoroisochromen-1-one?

The InChIKey is SYIHYYHYVOFJFK-WBJILXIBSA-N. The full InChI is InChI=1S/C29H35F3O3/c1-3-5-7-8-9-10-11-20-12-14-21(15-13-20)26(30)28(32)24-19-22-16-17-23(34-18-6-4-2)27(31)25(22)29(33)35-24/h3,8-9,16-17,19-21H,1,4-7,10-15,18H2,2H3/b9-8+,28-26+.

What are the key properties of 7-butoxy-3-[(E)-1,2-difluoro-2-[4-[(3E)-octa-3,7-dienyl]cyclohexyl]ethenyl]-8-fluoroisochromen-1-one?

7-butoxy-3-[(E)-1,2-difluoro-2-[4-[(3E)-octa-3,7-dienyl]cyclohexyl]ethenyl]-8-fluoroisochromen-1-one has a molecular weight of 488.59 g/mol, XLogP of 8.83, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-butoxy-3-[(E)-1,2-difluoro-2-[4-[(3E)-octa-3,7-dienyl]cyclohexyl]ethenyl]-8-fluoroisochromen-1-one is sourced from PubChem (CID 134190990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).