2-[(2,3-difluoro-4-pentylphenyl)methoxy]-1,8,9,9,10,10-hexafluoro-7-propylphenanthrene

C29H26F8O — CID 88552760

IUPAC2-[(2,3-difluoro-4-pentylphenyl)methoxy]-1,8,9,9,10,10-hexafluoro-7-propylphenanthrene
SMILESCCCCCc1ccc(COc2ccc3c(c2F)C(F)(F)C(F)(F)c2c-3ccc(CCC)c2F)c(F)c1F
InChIInChI=1S/C29H26F8O/c1-3-5-6-8-17-9-10-18(26(32)25(17)31)15-38-21-14-13-20-19-12-11-16(7-4-2)24(30)22(19)28(34,35)29(36,37)23(20)27(21)33/h9-14H,3-8,15H2,1-2H3
InChIKeyDGQLYOQPXMSTFC-UHFFFAOYSA-N
MW542.51 g/mol
LogP9.37
Rot. Bonds9

About 2-[(2,3-difluoro-4-pentylphenyl)methoxy]-1,8,9,9,10,10-hexafluoro-7-propylphenanthrene

2-[(2,3-difluoro-4-pentylphenyl)methoxy]-1,8,9,9,10,10-hexafluoro-7-propylphenanthrene (PubChem CID 88552760) has the molecular formula C29H26F8O and a molecular weight of 542.51 g/mol. Its IUPAC name is 2-[(2,3-difluoro-4-pentylphenyl)methoxy]-1,8,9,9,10,10-hexafluoro-7-propylphenanthrene.

Molecular Properties

Compound Name2-[(2,3-difluoro-4-pentylphenyl)methoxy]-1,8,9,9,10,10-hexafluoro-7-propylphenanthrene
PubChem CID88552760
Molecular FormulaC29H26F8O
Molecular Weight542.51 g/mol
Exact Mass542.19
IUPAC Name2-[(2,3-difluoro-4-pentylphenyl)methoxy]-1,8,9,9,10,10-hexafluoro-7-propylphenanthrene
SMILESCCCCCc1ccc(COc2ccc3c(c2F)C(F)(F)C(F)(F)c2c-3ccc(CCC)c2F)c(F)c1F
InChIInChI=1S/C29H26F8O/c1-3-5-6-8-17-9-10-18(26(32)25(17)31)15-38-21-14-13-20-19-12-11-16(7-4-2)24(30)22(19)28(34,35)29(36,37)23(20)27(21)33/h9-14H,3-8,15H2,1-2H3
InChIKeyDGQLYOQPXMSTFC-UHFFFAOYSA-N
XLogP9.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.51
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,8,9,9,10,10-hexafluoro-2-[(4-pentylphenoxy)methyl]-7-propylphenanthrene
CID 88552676
1,8,9,9,10,10-hexafluoro-2-(3-fluoro-4-pentylphenyl)-7-propylphenanthrene
CID 88552672
8-ethoxy-4,6,6,7-tetrafluoro-3-pentylbenzo[c]chromene
CID 58687488
1,8,9,9,10,10-hexafluoro-2-[2-(2-fluoro-4-pentylphenyl)ethyl]-7-propylphenanthrene
CID 88552688
2-[(4-but-3-enyl-2-fluorophenoxy)methyl]-7-ethoxy-1,8,9,9,10,10-hexafluorophenanthrene
CID 88552678
6-[2-(7-butoxy-1,8,9,9,10,10-hexafluorophenanthren-2-yl)ethyl]-3-pentyl-3,4-dihydro-2H-pyran
CID 118583518
1-butoxy-2,3-difluoro-4-(4-methylphenyl)benzene;1-butoxy-2,3-difluoro-4-(4-propylphenyl)benzene;2,3-difluoro-1-(4-methylphenyl)-4-pentylbenzene;2,3-difluoro-1-(4-pentylphenyl)-4-propylbenzene;2,3-difluoro-1-pentyl-4-(4-propylphenyl)benzene;2,3-difluoro-1-propyl-4-(4-propylphenyl)benzene;1-ethoxy-2,3-difluoro-4-(4-pentylphenyl)benzene;1-ethoxy-2,3-difluoro-4-(4-propylphenyl)benzene
CID 158794675
1-[4-[(2,3-difluoro-4-pentylphenyl)methoxy]cyclohexyl]-4-ethoxy-2,3-difluorobenzene
CID 58141762
1,8-difluoro-2-hexyl-7-propoxy-9,10-dihydrophenanthrene
CID 174404195
CID 57077754
CID 57077754
2-[difluoro-(4-propylphenyl)methoxy]-7-ethoxy-1,8,9,9,10,10-hexafluorophenanthrene
CID 88552783
2-decoxy-1,8-difluoro-7-octylphenanthrene
CID 150546120

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-difluoro-4-pentylphenyl)methoxy]-1,8,9,9,10,10-hexafluoro-7-propylphenanthrene?
The IUPAC name of 2-[(2,3-difluoro-4-pentylphenyl)methoxy]-1,8,9,9,10,10-hexafluoro-7-propylphenanthrene (CID 88552760) is 2-[(2,3-difluoro-4-pentylphenyl)methoxy]-1,8,9,9,10,10-hexafluoro-7-propylphenanthrene.
What is the SMILES notation for 2-[(2,3-difluoro-4-pentylphenyl)methoxy]-1,8,9,9,10,10-hexafluoro-7-propylphenanthrene?
The canonical SMILES for 2-[(2,3-difluoro-4-pentylphenyl)methoxy]-1,8,9,9,10,10-hexafluoro-7-propylphenanthrene is CCCCCc1ccc(COc2ccc3c(c2F)C(F)(F)C(F)(F)c2c-3ccc(CCC)c2F)c(F)c1F.
What is the InChIKey of 2-[(2,3-difluoro-4-pentylphenyl)methoxy]-1,8,9,9,10,10-hexafluoro-7-propylphenanthrene?
The InChIKey is DGQLYOQPXMSTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F8O/c1-3-5-6-8-17-9-10-18(26(32)25(17)31)15-38-21-14-13-20-19-12-11-16(7-4-2)24(30)22(19)28(34,35)29(36,37)23(20)27(21)33/h9-14H,3-8,15H2,1-2H3.
What are the key properties of 2-[(2,3-difluoro-4-pentylphenyl)methoxy]-1,8,9,9,10,10-hexafluoro-7-propylphenanthrene?
2-[(2,3-difluoro-4-pentylphenyl)methoxy]-1,8,9,9,10,10-hexafluoro-7-propylphenanthrene has a molecular weight of 542.51 g/mol, XLogP of 9.37, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-difluoro-4-pentylphenyl)methoxy]-1,8,9,9,10,10-hexafluoro-7-propylphenanthrene is sourced from PubChem (CID 88552760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).