2-[(E)-prop-1-enyl]-7-[4-(trifluoromethoxy)phenyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene

C24H25F3O — CID 22045203

IUPAC2-[(E)-prop-1-enyl]-7-[4-(trifluoromethoxy)phenyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene
SMILESC/C=C/C1CCc2c(ccc3c2CCC(c2ccc(OC(F)(F)F)cc2)C3)C1
InChIInChI=1S/C24H25F3O/c1-2-3-16-4-12-22-19(14-16)5-6-20-15-18(9-13-23(20)22)17-7-10-21(11-8-17)28-24(25,26)27/h2-3,5-8,10-11,16,18H,4,9,12-15H2,1H3/b3-2+
InChIKeyNKEXZKOJRCMOKX-NSCUHMNNSA-N
MW386.46 g/mol
LogP6.54
Rot. Bonds3

About 2-[(E)-prop-1-enyl]-7-[4-(trifluoromethoxy)phenyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene

2-[(E)-prop-1-enyl]-7-[4-(trifluoromethoxy)phenyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene (PubChem CID 22045203) has the molecular formula C24H25F3O and a molecular weight of 386.46 g/mol. Its IUPAC name is 2-[(E)-prop-1-enyl]-7-[4-(trifluoromethoxy)phenyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene.

Molecular Properties

Compound Name2-[(E)-prop-1-enyl]-7-[4-(trifluoromethoxy)phenyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene
PubChem CID22045203
Molecular FormulaC24H25F3O
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC Name2-[(E)-prop-1-enyl]-7-[4-(trifluoromethoxy)phenyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene
SMILESC/C=C/C1CCc2c(ccc3c2CCC(c2ccc(OC(F)(F)F)cc2)C3)C1
InChIInChI=1S/C24H25F3O/c1-2-3-16-4-12-22-19(14-16)5-6-20-15-18(9-13-23(20)22)17-7-10-21(11-8-17)28-24(25,26)27/h2-3,5-8,10-11,16,18H,4,9,12-15H2,1H3/b3-2+
InChIKeyNKEXZKOJRCMOKX-NSCUHMNNSA-N
XLogP6.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.46
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(E)-2-[4-[(E)-prop-1-enyl]cyclohexyl]ethenyl]cyclohexyl]-4-(trifluoromethoxy)benzene
CID 59734847
2-[4-(difluoromethoxy)phenyl]-7-[(E)-pent-1-enyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene
CID 22045243
5-fluoro-2-[4-[(E)-prop-1-enyl]cyclohexyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139852688
5-fluoro-2-[4-[(E)-pent-3-enyl]phenyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 139848575
5-fluoro-2-[4-[(E)-prop-1-enyl]cyclohexyl]-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139853585
2-(4-chlorophenyl)-7-[(E)-pent-1-enyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene
CID 22045723
2-[3-fluoro-4-(trifluoromethoxy)phenyl]-7-[(E)-pent-3-enyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene
CID 22045098
2-methyl-6-[6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]naphthalene
CID 139848715
2-[(E)-but-1-enyl]-7-(3,4,5-trifluorophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene
CID 22045249
1-(4-fluorocyclohexyl)-4-(trifluoromethoxy)benzene
CID 23539864
2-[(E)-but-1-enyl]-7-(4-chloro-3-fluorophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene
CID 22045299
1-[4-(2-chloroethenyl)cyclohexyl]-4-[4-(trifluoromethoxy)phenyl]benzene
CID 54491632

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-prop-1-enyl]-7-[4-(trifluoromethoxy)phenyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene?
The IUPAC name of 2-[(E)-prop-1-enyl]-7-[4-(trifluoromethoxy)phenyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene (CID 22045203) is 2-[(E)-prop-1-enyl]-7-[4-(trifluoromethoxy)phenyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene.
What is the SMILES notation for 2-[(E)-prop-1-enyl]-7-[4-(trifluoromethoxy)phenyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene?
The canonical SMILES for 2-[(E)-prop-1-enyl]-7-[4-(trifluoromethoxy)phenyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene is C/C=C/C1CCc2c(ccc3c2CCC(c2ccc(OC(F)(F)F)cc2)C3)C1.
What is the InChIKey of 2-[(E)-prop-1-enyl]-7-[4-(trifluoromethoxy)phenyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene?
The InChIKey is NKEXZKOJRCMOKX-NSCUHMNNSA-N. The full InChI is InChI=1S/C24H25F3O/c1-2-3-16-4-12-22-19(14-16)5-6-20-15-18(9-13-23(20)22)17-7-10-21(11-8-17)28-24(25,26)27/h2-3,5-8,10-11,16,18H,4,9,12-15H2,1H3/b3-2+.
What are the key properties of 2-[(E)-prop-1-enyl]-7-[4-(trifluoromethoxy)phenyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene?
2-[(E)-prop-1-enyl]-7-[4-(trifluoromethoxy)phenyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene has a molecular weight of 386.46 g/mol, XLogP of 6.54, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-prop-1-enyl]-7-[4-(trifluoromethoxy)phenyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene is sourced from PubChem (CID 22045203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).