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

C25H28F2 — CID 22045541

IUPAC2-(3,4-difluorophenyl)-7-[(E)-pent-3-enyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene
SMILESC/C=C/CCC1CCc2c(ccc3c2CCC(c2ccc(F)c(F)c2)C3)C1
InChIInChI=1S/C25H28F2/c1-2-3-4-5-17-6-11-22-20(14-17)7-8-21-15-18(9-12-23(21)22)19-10-13-24(26)25(27)16-19/h2-3,7-8,10,13,16-18H,4-6,9,11-12,14-15H2,1H3/b3-2+
InChIKeyMAPCYWJGTUHRNH-NSCUHMNNSA-N
MW366.50 g/mol
LogP6.70
Rot. Bonds4

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

2-(3,4-difluorophenyl)-7-[(E)-pent-3-enyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene (PubChem CID 22045541) has the molecular formula C25H28F2 and a molecular weight of 366.50 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-7-[(E)-pent-3-enyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-7-[(E)-pent-3-enyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene
PubChem CID22045541
Molecular FormulaC25H28F2
Molecular Weight366.50 g/mol
Exact Mass366.22
IUPAC Name2-(3,4-difluorophenyl)-7-[(E)-pent-3-enyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene
SMILESC/C=C/CCC1CCc2c(ccc3c2CCC(c2ccc(F)c(F)c2)C3)C1
InChIInChI=1S/C25H28F2/c1-2-3-4-5-17-6-11-22-20(14-17)7-8-21-15-18(9-12-23(21)22)19-10-13-24(26)25(27)16-19/h2-3,7-8,10,13,16-18H,4-6,9,11-12,14-15H2,1H3/b3-2+
InChIKeyMAPCYWJGTUHRNH-NSCUHMNNSA-N
XLogP6.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.50
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[3-fluoro-4-(trifluoromethoxy)phenyl]-7-[(E)-pent-3-enyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene
CID 22045098
2-but-3-enyl-7-(3,4,5-trifluorophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene
CID 22044609
2-but-3-enyl-7-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene
CID 22045227
6-fluoro-2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139848472
2-(3,4-difluorophenyl)-1,2,3,4-tetrahydrochrysene
CID 174891211
2-[(E)-but-1-enyl]-7-(4-chloro-3-fluorophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene
CID 22045299
7-fluoro-6-(4-fluorophenyl)-2-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene
CID 139853229
2-[(E)-but-1-enyl]-7-(3,4,5-trifluorophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene
CID 22045249
2-[4-(3,4-difluorophenyl)phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867612
1,2,3-trifluoro-5-[4-[2-(4-pent-3-enylcyclohexyl)ethyl]cyclohexyl]benzene
CID 54176801
6-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene
CID 139852063
2-(4-chlorophenyl)-7-[(E)-pent-1-enyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene
CID 22045723

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-7-[(E)-pent-3-enyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene?
The IUPAC name of 2-(3,4-difluorophenyl)-7-[(E)-pent-3-enyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene (CID 22045541) is 2-(3,4-difluorophenyl)-7-[(E)-pent-3-enyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene.
What is the SMILES notation for 2-(3,4-difluorophenyl)-7-[(E)-pent-3-enyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene?
The canonical SMILES for 2-(3,4-difluorophenyl)-7-[(E)-pent-3-enyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene is C/C=C/CCC1CCc2c(ccc3c2CCC(c2ccc(F)c(F)c2)C3)C1.
What is the InChIKey of 2-(3,4-difluorophenyl)-7-[(E)-pent-3-enyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene?
The InChIKey is MAPCYWJGTUHRNH-NSCUHMNNSA-N. The full InChI is InChI=1S/C25H28F2/c1-2-3-4-5-17-6-11-22-20(14-17)7-8-21-15-18(9-12-23(21)22)19-10-13-24(26)25(27)16-19/h2-3,7-8,10,13,16-18H,4-6,9,11-12,14-15H2,1H3/b3-2+.
What are the key properties of 2-(3,4-difluorophenyl)-7-[(E)-pent-3-enyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene?
2-(3,4-difluorophenyl)-7-[(E)-pent-3-enyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene has a molecular weight of 366.50 g/mol, XLogP of 6.70, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-7-[(E)-pent-3-enyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene is sourced from PubChem (CID 22045541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).