2-[difluoro-(4-propylphenyl)methoxy]-7-ethoxy-1,8,9,9,10,10-hexafluorophenanthrene

C26H20F8O2 — CID 88552783

IUPAC2-[difluoro-(4-propylphenyl)methoxy]-7-ethoxy-1,8,9,9,10,10-hexafluorophenanthrene
SMILESCCCc1ccc(C(F)(F)Oc2ccc3c(c2F)C(F)(F)C(F)(F)c2c-3ccc(OCC)c2F)cc1
InChIInChI=1S/C26H20F8O2/c1-3-5-14-6-8-15(9-7-14)26(33,34)36-19-13-11-17-16-10-12-18(35-4-2)22(27)20(16)24(29,30)25(31,32)21(17)23(19)28/h6-13H,3-5H2,1-2H3
InChIKeyCIOZJKXSMBVHKW-UHFFFAOYSA-N
MW516.43 g/mol
LogP8.31
Rot. Bonds7

About 2-[difluoro-(4-propylphenyl)methoxy]-7-ethoxy-1,8,9,9,10,10-hexafluorophenanthrene

2-[difluoro-(4-propylphenyl)methoxy]-7-ethoxy-1,8,9,9,10,10-hexafluorophenanthrene (PubChem CID 88552783) has the molecular formula C26H20F8O2 and a molecular weight of 516.43 g/mol. Its IUPAC name is 2-[difluoro-(4-propylphenyl)methoxy]-7-ethoxy-1,8,9,9,10,10-hexafluorophenanthrene.

Molecular Properties

Compound Name2-[difluoro-(4-propylphenyl)methoxy]-7-ethoxy-1,8,9,9,10,10-hexafluorophenanthrene
PubChem CID88552783
Molecular FormulaC26H20F8O2
Molecular Weight516.43 g/mol
Exact Mass516.13
IUPAC Name2-[difluoro-(4-propylphenyl)methoxy]-7-ethoxy-1,8,9,9,10,10-hexafluorophenanthrene
SMILESCCCc1ccc(C(F)(F)Oc2ccc3c(c2F)C(F)(F)C(F)(F)c2c-3ccc(OCC)c2F)cc1
InChIInChI=1S/C26H20F8O2/c1-3-5-14-6-8-15(9-7-14)26(33,34)36-19-13-11-17-16-10-12-18(35-4-2)22(27)20(16)24(29,30)25(31,32)21(17)23(19)28/h6-13H,3-5H2,1-2H3
InChIKeyCIOZJKXSMBVHKW-UHFFFAOYSA-N
XLogP8.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.43
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[difluoro-(4-propylphenyl)methoxy]-4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2,3-difluorobenzene
CID 118601253
2-[1-(4-but-3-enyl-3-fluorophenyl)-1-fluoroethoxy]-1,8,9,9,10,10-hexafluoro-7-propylphenanthrene
CID 88552789
2-[(4-but-3-enyl-2-fluorophenoxy)methyl]-7-ethoxy-1,8,9,9,10,10-hexafluorophenanthrene
CID 88552678
2-[(2,3-difluoro-4-pentylphenyl)methoxy]-1,8,9,9,10,10-hexafluoro-7-propylphenanthrene
CID 88552760
2-[difluoro-(2-fluoro-4-propylphenoxy)methyl]-7-ethoxy-1,8,9,10-tetrafluoro-9,10-dihydrophenanthrene
CID 88552495
3-[difluoro-[4-(4-propylphenyl)phenyl]methoxy]-1,2,8-trifluoro-7-[4-(3,4,5-trifluorophenyl)phenyl]naphthalene
CID 118894722
1-[(4-but-3-enylphenyl)-difluoromethoxy]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
CID 118601260
1-[(2,3-difluoro-4-propoxyphenoxy)-difluoromethyl]-4-ethoxy-2,3-difluorobenzene
CID 20576213
2-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]ethanol
CID 118022111
2,3-difluoro-1-propoxy-4-[(4-propylphenyl)methoxy]benzene
CID 145339803
1,8,9,9,10,10-hexafluoro-2-[(4-pentylphenoxy)methyl]-7-propylphenanthrene
CID 88552676
1-[difluoro-(4-nonylphenoxy)methyl]-4-[difluoro-(4-propylphenoxy)methyl]benzene
CID 70176896

Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-(4-propylphenyl)methoxy]-7-ethoxy-1,8,9,9,10,10-hexafluorophenanthrene?
The IUPAC name of 2-[difluoro-(4-propylphenyl)methoxy]-7-ethoxy-1,8,9,9,10,10-hexafluorophenanthrene (CID 88552783) is 2-[difluoro-(4-propylphenyl)methoxy]-7-ethoxy-1,8,9,9,10,10-hexafluorophenanthrene.
What is the SMILES notation for 2-[difluoro-(4-propylphenyl)methoxy]-7-ethoxy-1,8,9,9,10,10-hexafluorophenanthrene?
The canonical SMILES for 2-[difluoro-(4-propylphenyl)methoxy]-7-ethoxy-1,8,9,9,10,10-hexafluorophenanthrene is CCCc1ccc(C(F)(F)Oc2ccc3c(c2F)C(F)(F)C(F)(F)c2c-3ccc(OCC)c2F)cc1.
What is the InChIKey of 2-[difluoro-(4-propylphenyl)methoxy]-7-ethoxy-1,8,9,9,10,10-hexafluorophenanthrene?
The InChIKey is CIOZJKXSMBVHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F8O2/c1-3-5-14-6-8-15(9-7-14)26(33,34)36-19-13-11-17-16-10-12-18(35-4-2)22(27)20(16)24(29,30)25(31,32)21(17)23(19)28/h6-13H,3-5H2,1-2H3.
What are the key properties of 2-[difluoro-(4-propylphenyl)methoxy]-7-ethoxy-1,8,9,9,10,10-hexafluorophenanthrene?
2-[difluoro-(4-propylphenyl)methoxy]-7-ethoxy-1,8,9,9,10,10-hexafluorophenanthrene has a molecular weight of 516.43 g/mol, XLogP of 8.31, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro-(4-propylphenyl)methoxy]-7-ethoxy-1,8,9,9,10,10-hexafluorophenanthrene is sourced from PubChem (CID 88552783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).