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

C26H30F2O — CID 22045243

IUPAC2-[4-(difluoromethoxy)phenyl]-7-[(E)-pent-1-enyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene
SMILESCCC/C=C/C1CCc2c(ccc3c2CCC(c2ccc(OC(F)F)cc2)C3)C1
InChIInChI=1S/C26H30F2O/c1-2-3-4-5-18-6-14-24-21(16-18)7-8-22-17-20(11-15-25(22)24)19-9-12-23(13-10-19)29-26(27)28/h4-5,7-10,12-13,18,20,26H,2-3,6,11,14-17H2,1H3/b5-4+
InChIKeyFTCGCZXUSMVHQM-SNAWJCMRSA-N
MW396.52 g/mol
LogP7.02
Rot. Bonds6

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

2-[4-(difluoromethoxy)phenyl]-7-[(E)-pent-1-enyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene (PubChem CID 22045243) has the molecular formula C26H30F2O and a molecular weight of 396.52 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)phenyl]-7-[(E)-pent-1-enyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)phenyl]-7-[(E)-pent-1-enyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene
PubChem CID22045243
Molecular FormulaC26H30F2O
Molecular Weight396.52 g/mol
Exact Mass396.23
IUPAC Name2-[4-(difluoromethoxy)phenyl]-7-[(E)-pent-1-enyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene
SMILESCCC/C=C/C1CCc2c(ccc3c2CCC(c2ccc(OC(F)F)cc2)C3)C1
InChIInChI=1S/C26H30F2O/c1-2-3-4-5-18-6-14-24-21(16-18)7-8-22-17-20(11-15-25(22)24)19-9-12-23(13-10-19)29-26(27)28/h4-5,7-10,12-13,18,20,26H,2-3,6,11,14-17H2,1H3/b5-4+
InChIKeyFTCGCZXUSMVHQM-SNAWJCMRSA-N
XLogP7.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.52
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[4-(difluoromethoxy)phenyl]-7-[(E)-pent-1-enyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene?
The IUPAC name of 2-[4-(difluoromethoxy)phenyl]-7-[(E)-pent-1-enyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene (CID 22045243) is 2-[4-(difluoromethoxy)phenyl]-7-[(E)-pent-1-enyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene.
What is the SMILES notation for 2-[4-(difluoromethoxy)phenyl]-7-[(E)-pent-1-enyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene?
The canonical SMILES for 2-[4-(difluoromethoxy)phenyl]-7-[(E)-pent-1-enyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene is CCC/C=C/C1CCc2c(ccc3c2CCC(c2ccc(OC(F)F)cc2)C3)C1.
What is the InChIKey of 2-[4-(difluoromethoxy)phenyl]-7-[(E)-pent-1-enyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene?
The InChIKey is FTCGCZXUSMVHQM-SNAWJCMRSA-N. The full InChI is InChI=1S/C26H30F2O/c1-2-3-4-5-18-6-14-24-21(16-18)7-8-22-17-20(11-15-25(22)24)19-9-12-23(13-10-19)29-26(27)28/h4-5,7-10,12-13,18,20,26H,2-3,6,11,14-17H2,1H3/b5-4+.
What are the key properties of 2-[4-(difluoromethoxy)phenyl]-7-[(E)-pent-1-enyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene?
2-[4-(difluoromethoxy)phenyl]-7-[(E)-pent-1-enyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene has a molecular weight of 396.52 g/mol, XLogP of 7.02, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethoxy)phenyl]-7-[(E)-pent-1-enyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene is sourced from PubChem (CID 22045243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).