1-[difluoro-[(2E,4E,7Z,9Z)-5,7,8-trifluoro-6-methylideneundeca-2,4,7,9-tetraen-3-yl]oxymethyl]-2,3-difluoro-4-propylbenzene

C22H21F7O — CID 118900731

About 1-[difluoro-[(2E,4E,7Z,9Z)-5,7,8-trifluoro-6-methylideneundeca-2,4,7,9-tetraen-3-yl]oxymethyl]-2,3-difluoro-4-propylbenzene

1-[difluoro-[(2E,4E,7Z,9Z)-5,7,8-trifluoro-6-methylideneundeca-2,4,7,9-tetraen-3-yl]oxymethyl]-2,3-difluoro-4-propylbenzene (PubChem CID 118900731) has the molecular formula C22H21F7O and a molecular weight of 434.40 g/mol. Its IUPAC name is 1-[difluoro-[(2E,4E,7Z,9Z)-5,7,8-trifluoro-6-methylideneundeca-2,4,7,9-tetraen-3-yl]oxymethyl]-2,3-difluoro-4-propylbenzene.

Molecular Properties

• Compound Name: 1-[difluoro-[(2E,4E,7Z,9Z)-5,7,8-trifluoro-6-methylideneundeca-2,4,7,9-tetraen-3-yl]oxymethyl]-2,3-difluoro-4-propylbenzene
• PubChem CID: 118900731
• Molecular Formula: C22H21F7O
• Molecular Weight: 434.40 g/mol
• Exact Mass: 434.15
• IUPAC Name: 1-[difluoro-[(2E,4E,7Z,9Z)-5,7,8-trifluoro-6-methylideneundeca-2,4,7,9-tetraen-3-yl]oxymethyl]-2,3-difluoro-4-propylbenzene
• SMILES: C=C(/C(F)=C/C(=C\C)OC(F)(F)c1ccc(CCC)c(F)c1F)/C(F)=C(F)\C=C/C
• InChI: InChI=1S/C22H21F7O/c1-5-8-14-10-11-16(21(27)20(14)26)22(28,29)30-15(7-3)12-18(24)13(4)19(25)17(23)9-6-2/h6-7,9-12H,4-5,8H2,1-3H3/b9-6-,15-7-,18-12+,19-17-
• InChIKey: OWVFXJMUNVWMLA-OQSQNKMBSA-N
• XLogP: 8.02
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.40
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[difluoro-[(2E,4E,7Z,9Z)-5,7,8-trifluoro-6-methylideneundeca-2,4,7,9-tetraen-3-yl]oxymethyl]-2,3-difluoro-4-propylbenzene?

The IUPAC name of 1-[difluoro-[(2E,4E,7Z,9Z)-5,7,8-trifluoro-6-methylideneundeca-2,4,7,9-tetraen-3-yl]oxymethyl]-2,3-difluoro-4-propylbenzene (CID 118900731) is 1-[difluoro-[(2E,4E,7Z,9Z)-5,7,8-trifluoro-6-methylideneundeca-2,4,7,9-tetraen-3-yl]oxymethyl]-2,3-difluoro-4-propylbenzene.

What is the SMILES notation for 1-[difluoro-[(2E,4E,7Z,9Z)-5,7,8-trifluoro-6-methylideneundeca-2,4,7,9-tetraen-3-yl]oxymethyl]-2,3-difluoro-4-propylbenzene?

The canonical SMILES for 1-[difluoro-[(2E,4E,7Z,9Z)-5,7,8-trifluoro-6-methylideneundeca-2,4,7,9-tetraen-3-yl]oxymethyl]-2,3-difluoro-4-propylbenzene is C=C(/C(F)=C/C(=C\C)OC(F)(F)c1ccc(CCC)c(F)c1F)/C(F)=C(F)\C=C/C.

What is the InChIKey of 1-[difluoro-[(2E,4E,7Z,9Z)-5,7,8-trifluoro-6-methylideneundeca-2,4,7,9-tetraen-3-yl]oxymethyl]-2,3-difluoro-4-propylbenzene?

The InChIKey is OWVFXJMUNVWMLA-OQSQNKMBSA-N. The full InChI is InChI=1S/C22H21F7O/c1-5-8-14-10-11-16(21(27)20(14)26)22(28,29)30-15(7-3)12-18(24)13(4)19(25)17(23)9-6-2/h6-7,9-12H,4-5,8H2,1-3H3/b9-6-,15-7-,18-12+,19-17-.

What are the key properties of 1-[difluoro-[(2E,4E,7Z,9Z)-5,7,8-trifluoro-6-methylideneundeca-2,4,7,9-tetraen-3-yl]oxymethyl]-2,3-difluoro-4-propylbenzene?

1-[difluoro-[(2E,4E,7Z,9Z)-5,7,8-trifluoro-6-methylideneundeca-2,4,7,9-tetraen-3-yl]oxymethyl]-2,3-difluoro-4-propylbenzene has a molecular weight of 434.40 g/mol, XLogP of 8.02, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[difluoro-[(2E,4E,7Z,9Z)-5,7,8-trifluoro-6-methylideneundeca-2,4,7,9-tetraen-3-yl]oxymethyl]-2,3-difluoro-4-propylbenzene is sourced from PubChem (CID 118900731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).