2-[(E)-but-1-enyl]-7-[4-(difluoromethoxy)phenyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene

C25H34F2O — CID 22045656

IUPAC2-[(E)-but-1-enyl]-7-[4-(difluoromethoxy)phenyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
SMILESCC/C=C/C1CCC2C(CCC3CC(c4ccc(OC(F)F)cc4)CCC32)C1
InChIInChI=1S/C25H34F2O/c1-2-3-4-17-5-13-23-20(15-17)6-7-21-16-19(10-14-24(21)23)18-8-11-22(12-9-18)28-25(26)27/h3-4,8-9,11-12,17,19-21,23-25H,2,5-7,10,13-16H2,1H3/b4-3+
InChIKeyDZLSIGZTJMTDQB-ONEGZZNKSA-N
MW388.54 g/mol
LogP7.58
Rot. Bonds5

About 2-[(E)-but-1-enyl]-7-[4-(difluoromethoxy)phenyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene

2-[(E)-but-1-enyl]-7-[4-(difluoromethoxy)phenyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene (PubChem CID 22045656) has the molecular formula C25H34F2O and a molecular weight of 388.54 g/mol. Its IUPAC name is 2-[(E)-but-1-enyl]-7-[4-(difluoromethoxy)phenyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene.

Molecular Properties

Compound Name2-[(E)-but-1-enyl]-7-[4-(difluoromethoxy)phenyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
PubChem CID22045656
Molecular FormulaC25H34F2O
Molecular Weight388.54 g/mol
Exact Mass388.26
IUPAC Name2-[(E)-but-1-enyl]-7-[4-(difluoromethoxy)phenyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
SMILESCC/C=C/C1CCC2C(CCC3CC(c4ccc(OC(F)F)cc4)CCC32)C1
InChIInChI=1S/C25H34F2O/c1-2-3-4-17-5-13-23-20(15-17)6-7-21-16-19(10-14-24(21)23)18-8-11-22(12-9-18)28-25(26)27/h3-4,8-9,11-12,17,19-21,23-25H,2,5-7,10,13-16H2,1H3/b4-3+
InChIKeyDZLSIGZTJMTDQB-ONEGZZNKSA-N
XLogP7.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.54
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[(E)-but-1-enyl]-7-[4-(difluoromethoxy)phenyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869426
2-[4-(difluoromethoxy)phenyl]-6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868354
2-butoxy-6-[4-(difluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139865676
2-(4-chloro-3-fluorophenyl)-7-[(E)-pent-1-enyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 22045322
(4aR,6R,8aR)-2-butyl-6-[4-[4-(difluoromethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809473
1-[4-(4-but-1-enylcyclohexyl)cyclohexyl]-4-methylbenzene
CID 59638896
2-(4-methoxyphenyl)-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22385090
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-7-[(E)-pent-1-enyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 22045362
2-[4-(difluoromethoxy)phenyl]-7-[(E)-pent-1-enyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene
CID 22045243
1-(4-but-1-enylcyclohexyl)-4-methylbenzene
CID 123937808
1-[4-(4-decylcyclohexyl)cyclohexyl]-4-(difluoromethoxy)benzene
CID 18658967
1-[4-(4-but-1-enylcyclohexyl)cyclohexyl]-4-(pent-2-enoxymethyl)benzene
CID 54028564

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-but-1-enyl]-7-[4-(difluoromethoxy)phenyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene?
The IUPAC name of 2-[(E)-but-1-enyl]-7-[4-(difluoromethoxy)phenyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene (CID 22045656) is 2-[(E)-but-1-enyl]-7-[4-(difluoromethoxy)phenyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene.
What is the SMILES notation for 2-[(E)-but-1-enyl]-7-[4-(difluoromethoxy)phenyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene?
The canonical SMILES for 2-[(E)-but-1-enyl]-7-[4-(difluoromethoxy)phenyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene is CC/C=C/C1CCC2C(CCC3CC(c4ccc(OC(F)F)cc4)CCC32)C1.
What is the InChIKey of 2-[(E)-but-1-enyl]-7-[4-(difluoromethoxy)phenyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene?
The InChIKey is DZLSIGZTJMTDQB-ONEGZZNKSA-N. The full InChI is InChI=1S/C25H34F2O/c1-2-3-4-17-5-13-23-20(15-17)6-7-21-16-19(10-14-24(21)23)18-8-11-22(12-9-18)28-25(26)27/h3-4,8-9,11-12,17,19-21,23-25H,2,5-7,10,13-16H2,1H3/b4-3+.
What are the key properties of 2-[(E)-but-1-enyl]-7-[4-(difluoromethoxy)phenyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene?
2-[(E)-but-1-enyl]-7-[4-(difluoromethoxy)phenyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene has a molecular weight of 388.54 g/mol, XLogP of 7.58, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-but-1-enyl]-7-[4-(difluoromethoxy)phenyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene is sourced from PubChem (CID 22045656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).