3,4,5,6-tetrafluoro-2-(2-methoxyethyl)-7-[(E)-prop-1-enoxy]phenanthrene

C20H16F4O2 — CID 90128842

IUPAC3,4,5,6-tetrafluoro-2-(2-methoxyethyl)-7-[(E)-prop-1-enoxy]phenanthrene
SMILESC/C=C/Oc1cc2ccc3cc(CCOC)c(F)c(F)c3c2c(F)c1F
InChIInChI=1S/C20H16F4O2/c1-3-7-26-14-10-12-5-4-11-9-13(6-8-25-2)17(21)19(23)15(11)16(12)20(24)18(14)22/h3-5,7,9-10H,6,8H2,1-2H3/b7-3+
InChIKeyFLRFTBGWKZUWHM-XVNBXDOJSA-N
MW364.34 g/mol
LogP5.65
Rot. Bonds5

About 3,4,5,6-tetrafluoro-2-(2-methoxyethyl)-7-[(E)-prop-1-enoxy]phenanthrene

3,4,5,6-tetrafluoro-2-(2-methoxyethyl)-7-[(E)-prop-1-enoxy]phenanthrene (PubChem CID 90128842) has the molecular formula C20H16F4O2 and a molecular weight of 364.34 g/mol. Its IUPAC name is 3,4,5,6-tetrafluoro-2-(2-methoxyethyl)-7-[(E)-prop-1-enoxy]phenanthrene.

Molecular Properties

Compound Name3,4,5,6-tetrafluoro-2-(2-methoxyethyl)-7-[(E)-prop-1-enoxy]phenanthrene
PubChem CID90128842
Molecular FormulaC20H16F4O2
Molecular Weight364.34 g/mol
Exact Mass364.11
IUPAC Name3,4,5,6-tetrafluoro-2-(2-methoxyethyl)-7-[(E)-prop-1-enoxy]phenanthrene
SMILESC/C=C/Oc1cc2ccc3cc(CCOC)c(F)c(F)c3c2c(F)c1F
InChIInChI=1S/C20H16F4O2/c1-3-7-26-14-10-12-5-4-11-9-13(6-8-25-2)17(21)19(23)15(11)16(12)20(24)18(14)22/h3-5,7,9-10H,6,8H2,1-2H3/b7-3+
InChIKeyFLRFTBGWKZUWHM-XVNBXDOJSA-N
XLogP5.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.34
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetrafluoro-2-(2-methoxyethyl)-7-[(E)-prop-1-enoxy]phenanthrene?
The IUPAC name of 3,4,5,6-tetrafluoro-2-(2-methoxyethyl)-7-[(E)-prop-1-enoxy]phenanthrene (CID 90128842) is 3,4,5,6-tetrafluoro-2-(2-methoxyethyl)-7-[(E)-prop-1-enoxy]phenanthrene.
What is the SMILES notation for 3,4,5,6-tetrafluoro-2-(2-methoxyethyl)-7-[(E)-prop-1-enoxy]phenanthrene?
The canonical SMILES for 3,4,5,6-tetrafluoro-2-(2-methoxyethyl)-7-[(E)-prop-1-enoxy]phenanthrene is C/C=C/Oc1cc2ccc3cc(CCOC)c(F)c(F)c3c2c(F)c1F.
What is the InChIKey of 3,4,5,6-tetrafluoro-2-(2-methoxyethyl)-7-[(E)-prop-1-enoxy]phenanthrene?
The InChIKey is FLRFTBGWKZUWHM-XVNBXDOJSA-N. The full InChI is InChI=1S/C20H16F4O2/c1-3-7-26-14-10-12-5-4-11-9-13(6-8-25-2)17(21)19(23)15(11)16(12)20(24)18(14)22/h3-5,7,9-10H,6,8H2,1-2H3/b7-3+.
What are the key properties of 3,4,5,6-tetrafluoro-2-(2-methoxyethyl)-7-[(E)-prop-1-enoxy]phenanthrene?
3,4,5,6-tetrafluoro-2-(2-methoxyethyl)-7-[(E)-prop-1-enoxy]phenanthrene has a molecular weight of 364.34 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetrafluoro-2-(2-methoxyethyl)-7-[(E)-prop-1-enoxy]phenanthrene is sourced from PubChem (CID 90128842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).