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

C24H26ClF — CID 22045299

IUPAC2-[(E)-but-1-enyl]-7-(4-chloro-3-fluorophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene
SMILESCC/C=C/C1CCc2c(ccc3c2CCC(c2ccc(Cl)c(F)c2)C3)C1
InChIInChI=1S/C24H26ClF/c1-2-3-4-16-5-10-21-19(13-16)6-7-20-14-17(8-11-22(20)21)18-9-12-23(25)24(26)15-18/h3-4,6-7,9,12,15-17H,2,5,8,10-11,13-14H2,1H3/b4-3+
InChIKeyXISQTDZZBIJIRW-ONEGZZNKSA-N
MW368.92 g/mol
LogP6.82
Rot. Bonds3

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

2-[(E)-but-1-enyl]-7-(4-chloro-3-fluorophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene (PubChem CID 22045299) has the molecular formula C24H26ClF and a molecular weight of 368.92 g/mol. Its IUPAC name is 2-[(E)-but-1-enyl]-7-(4-chloro-3-fluorophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene.

Molecular Properties

Compound Name2-[(E)-but-1-enyl]-7-(4-chloro-3-fluorophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene
PubChem CID22045299
Molecular FormulaC24H26ClF
Molecular Weight368.92 g/mol
Exact Mass368.17
IUPAC Name2-[(E)-but-1-enyl]-7-(4-chloro-3-fluorophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene
SMILESCC/C=C/C1CCc2c(ccc3c2CCC(c2ccc(Cl)c(F)c2)C3)C1
InChIInChI=1S/C24H26ClF/c1-2-3-4-16-5-10-21-19(13-16)6-7-20-14-17(8-11-22(20)21)18-9-12-23(25)24(26)15-18/h3-4,6-7,9,12,15-17H,2,5,8,10-11,13-14H2,1H3/b4-3+
InChIKeyXISQTDZZBIJIRW-ONEGZZNKSA-N
XLogP6.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.92
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'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-(4-chloro-3-fluorophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene?
The IUPAC name of 2-[(E)-but-1-enyl]-7-(4-chloro-3-fluorophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene (CID 22045299) is 2-[(E)-but-1-enyl]-7-(4-chloro-3-fluorophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene.
What is the SMILES notation for 2-[(E)-but-1-enyl]-7-(4-chloro-3-fluorophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene?
The canonical SMILES for 2-[(E)-but-1-enyl]-7-(4-chloro-3-fluorophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene is CC/C=C/C1CCc2c(ccc3c2CCC(c2ccc(Cl)c(F)c2)C3)C1.
What is the InChIKey of 2-[(E)-but-1-enyl]-7-(4-chloro-3-fluorophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene?
The InChIKey is XISQTDZZBIJIRW-ONEGZZNKSA-N. The full InChI is InChI=1S/C24H26ClF/c1-2-3-4-16-5-10-21-19(13-16)6-7-20-14-17(8-11-22(20)21)18-9-12-23(25)24(26)15-18/h3-4,6-7,9,12,15-17H,2,5,8,10-11,13-14H2,1H3/b4-3+.
What are the key properties of 2-[(E)-but-1-enyl]-7-(4-chloro-3-fluorophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene?
2-[(E)-but-1-enyl]-7-(4-chloro-3-fluorophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene has a molecular weight of 368.92 g/mol, XLogP of 6.82, 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-(4-chloro-3-fluorophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene is sourced from PubChem (CID 22045299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).