2-[(E)-but-1-enyl]-7-(3,4,5-trifluorophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene

C24H25F3 — CID 22045249

IUPAC2-[(E)-but-1-enyl]-7-(3,4,5-trifluorophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene
SMILESCC/C=C/C1CCc2c(ccc3c2CCC(c2cc(F)c(F)c(F)c2)C3)C1
InChIInChI=1S/C24H25F3/c1-2-3-4-15-5-9-20-17(11-15)6-7-18-12-16(8-10-21(18)20)19-13-22(25)24(27)23(26)14-19/h3-4,6-7,13-16H,2,5,8-12H2,1H3/b4-3+
InChIKeyNWVMIVHTYQMREO-ONEGZZNKSA-N
MW370.46 g/mol
LogP6.45
Rot. Bonds3

About 2-[(E)-but-1-enyl]-7-(3,4,5-trifluorophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene

2-[(E)-but-1-enyl]-7-(3,4,5-trifluorophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene (PubChem CID 22045249) has the molecular formula C24H25F3 and a molecular weight of 370.46 g/mol. Its IUPAC name is 2-[(E)-but-1-enyl]-7-(3,4,5-trifluorophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene.

Molecular Properties

Compound Name2-[(E)-but-1-enyl]-7-(3,4,5-trifluorophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene
PubChem CID22045249
Molecular FormulaC24H25F3
Molecular Weight370.46 g/mol
Exact Mass370.19
IUPAC Name2-[(E)-but-1-enyl]-7-(3,4,5-trifluorophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene
SMILESCC/C=C/C1CCc2c(ccc3c2CCC(c2cc(F)c(F)c(F)c2)C3)C1
InChIInChI=1S/C24H25F3/c1-2-3-4-15-5-9-20-17(11-15)6-7-18-12-16(8-10-21(18)20)19-13-22(25)24(27)23(26)14-19/h3-4,6-7,13-16H,2,5,8-12H2,1H3/b4-3+
InChIKeyNWVMIVHTYQMREO-ONEGZZNKSA-N
XLogP6.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.46
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-but-1-enyl]-7-(3,4,5-trifluorophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene?
The IUPAC name of 2-[(E)-but-1-enyl]-7-(3,4,5-trifluorophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene (CID 22045249) is 2-[(E)-but-1-enyl]-7-(3,4,5-trifluorophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene.
What is the SMILES notation for 2-[(E)-but-1-enyl]-7-(3,4,5-trifluorophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene?
The canonical SMILES for 2-[(E)-but-1-enyl]-7-(3,4,5-trifluorophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene is CC/C=C/C1CCc2c(ccc3c2CCC(c2cc(F)c(F)c(F)c2)C3)C1.
What is the InChIKey of 2-[(E)-but-1-enyl]-7-(3,4,5-trifluorophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene?
The InChIKey is NWVMIVHTYQMREO-ONEGZZNKSA-N. The full InChI is InChI=1S/C24H25F3/c1-2-3-4-15-5-9-20-17(11-15)6-7-18-12-16(8-10-21(18)20)19-13-22(25)24(27)23(26)14-19/h3-4,6-7,13-16H,2,5,8-12H2,1H3/b4-3+.
What are the key properties of 2-[(E)-but-1-enyl]-7-(3,4,5-trifluorophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene?
2-[(E)-but-1-enyl]-7-(3,4,5-trifluorophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene has a molecular weight of 370.46 g/mol, XLogP of 6.45, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-but-1-enyl]-7-(3,4,5-trifluorophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene is sourced from PubChem (CID 22045249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).