2-[4-(3-ethenoxypropoxy)phenyl]-9,9-difluoro-7-pentoxyfluorene

C29H30F2O3 — CID 59768934

IUPAC2-[4-(3-ethenoxypropoxy)phenyl]-9,9-difluoro-7-pentoxyfluorene
SMILESC=COCCCOc1ccc(-c2ccc3c(c2)C(F)(F)c2cc(OCCCCC)ccc2-3)cc1
InChIInChI=1S/C29H30F2O3/c1-3-5-6-17-34-24-13-15-26-25-14-10-22(19-27(25)29(30,31)28(26)20-24)21-8-11-23(12-9-21)33-18-7-16-32-4-2/h4,8-15,19-20H,2-3,5-7,16-18H2,1H3
InChIKeyLHYGTROVUGHFJV-UHFFFAOYSA-N
MW464.55 g/mol
LogP7.97
Rot. Bonds12

About 2-[4-(3-ethenoxypropoxy)phenyl]-9,9-difluoro-7-pentoxyfluorene

2-[4-(3-ethenoxypropoxy)phenyl]-9,9-difluoro-7-pentoxyfluorene (PubChem CID 59768934) has the molecular formula C29H30F2O3 and a molecular weight of 464.55 g/mol. Its IUPAC name is 2-[4-(3-ethenoxypropoxy)phenyl]-9,9-difluoro-7-pentoxyfluorene.

Molecular Properties

Compound Name2-[4-(3-ethenoxypropoxy)phenyl]-9,9-difluoro-7-pentoxyfluorene
PubChem CID59768934
Molecular FormulaC29H30F2O3
Molecular Weight464.55 g/mol
Exact Mass464.22
IUPAC Name2-[4-(3-ethenoxypropoxy)phenyl]-9,9-difluoro-7-pentoxyfluorene
SMILESC=COCCCOc1ccc(-c2ccc3c(c2)C(F)(F)c2cc(OCCCCC)ccc2-3)cc1
InChIInChI=1S/C29H30F2O3/c1-3-5-6-17-34-24-13-15-26-25-14-10-22(19-27(25)29(30,31)28(26)20-24)21-8-11-23(12-9-21)33-18-7-16-32-4-2/h4,8-15,19-20H,2-3,5-7,16-18H2,1H3
InChIKeyLHYGTROVUGHFJV-UHFFFAOYSA-N
XLogP7.97
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.55
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-ethenoxypropoxy)phenyl]-9,9-difluoro-7-pentoxyfluorene?
The IUPAC name of 2-[4-(3-ethenoxypropoxy)phenyl]-9,9-difluoro-7-pentoxyfluorene (CID 59768934) is 2-[4-(3-ethenoxypropoxy)phenyl]-9,9-difluoro-7-pentoxyfluorene.
What is the SMILES notation for 2-[4-(3-ethenoxypropoxy)phenyl]-9,9-difluoro-7-pentoxyfluorene?
The canonical SMILES for 2-[4-(3-ethenoxypropoxy)phenyl]-9,9-difluoro-7-pentoxyfluorene is C=COCCCOc1ccc(-c2ccc3c(c2)C(F)(F)c2cc(OCCCCC)ccc2-3)cc1.
What is the InChIKey of 2-[4-(3-ethenoxypropoxy)phenyl]-9,9-difluoro-7-pentoxyfluorene?
The InChIKey is LHYGTROVUGHFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2O3/c1-3-5-6-17-34-24-13-15-26-25-14-10-22(19-27(25)29(30,31)28(26)20-24)21-8-11-23(12-9-21)33-18-7-16-32-4-2/h4,8-15,19-20H,2-3,5-7,16-18H2,1H3.
What are the key properties of 2-[4-(3-ethenoxypropoxy)phenyl]-9,9-difluoro-7-pentoxyfluorene?
2-[4-(3-ethenoxypropoxy)phenyl]-9,9-difluoro-7-pentoxyfluorene has a molecular weight of 464.55 g/mol, XLogP of 7.97, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-ethenoxypropoxy)phenyl]-9,9-difluoro-7-pentoxyfluorene is sourced from PubChem (CID 59768934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).