2-[difluoro-(4-pentylphenoxy)methyl]-1,8,9,10-tetrafluoro-7-propyl-9,10-dihydrophenanthrene

C29H28F6O — CID 88552614

IUPAC2-[difluoro-(4-pentylphenoxy)methyl]-1,8,9,10-tetrafluoro-7-propyl-9,10-dihydrophenanthrene
SMILESCCCCCc1ccc(OC(F)(F)c2ccc3c(c2F)C(F)C(F)c2c-3ccc(CCC)c2F)cc1
InChIInChI=1S/C29H28F6O/c1-3-5-6-8-17-9-12-19(13-10-17)36-29(34,35)22-16-15-21-20-14-11-18(7-4-2)25(30)23(20)27(32)28(33)24(21)26(22)31/h9-16,27-28H,3-8H2,1-2H3
InChIKeyOOBPRRSCIYOTNP-UHFFFAOYSA-N
MW506.53 g/mol
LogP9.48
Rot. Bonds9

About 2-[difluoro-(4-pentylphenoxy)methyl]-1,8,9,10-tetrafluoro-7-propyl-9,10-dihydrophenanthrene

2-[difluoro-(4-pentylphenoxy)methyl]-1,8,9,10-tetrafluoro-7-propyl-9,10-dihydrophenanthrene (PubChem CID 88552614) has the molecular formula C29H28F6O and a molecular weight of 506.53 g/mol. Its IUPAC name is 2-[difluoro-(4-pentylphenoxy)methyl]-1,8,9,10-tetrafluoro-7-propyl-9,10-dihydrophenanthrene.

Molecular Properties

Compound Name2-[difluoro-(4-pentylphenoxy)methyl]-1,8,9,10-tetrafluoro-7-propyl-9,10-dihydrophenanthrene
PubChem CID88552614
Molecular FormulaC29H28F6O
Molecular Weight506.53 g/mol
Exact Mass506.20
IUPAC Name2-[difluoro-(4-pentylphenoxy)methyl]-1,8,9,10-tetrafluoro-7-propyl-9,10-dihydrophenanthrene
SMILESCCCCCc1ccc(OC(F)(F)c2ccc3c(c2F)C(F)C(F)c2c-3ccc(CCC)c2F)cc1
InChIInChI=1S/C29H28F6O/c1-3-5-6-8-17-9-12-19(13-10-17)36-29(34,35)22-16-15-21-20-14-11-18(7-4-2)25(30)23(20)27(32)28(33)24(21)26(22)31/h9-16,27-28H,3-8H2,1-2H3
InChIKeyOOBPRRSCIYOTNP-UHFFFAOYSA-N
XLogP9.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.53
LogP ≤ 59.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[difluoro-(2-fluoro-4-propylphenoxy)methyl]-7-ethoxy-1,8,9,10-tetrafluoro-9,10-dihydrophenanthrene
CID 88552495
1-[difluoro-(4-nonylphenoxy)methyl]-4-[difluoro-(4-propylphenoxy)methyl]benzene
CID 70176896
1-[difluoro-(4-heptylphenoxy)methyl]-4-[difluoro-(4-nonylphenoxy)methyl]benzene
CID 70177776
1-[difluoro-(4-hexylphenoxy)methyl]-4-[difluoro-(4-pentylphenoxy)methyl]benzene
CID 70178127
1-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-2-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]benzene
CID 59328776
5-[4-[difluoro-[2-fluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]methoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene
CID 59327968
2,3-difluoro-1-(4-hexylphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene
CID 70388526
1-butyl-4-[[4-[difluoro-(4-heptylphenoxy)methyl]phenyl]-difluoromethoxy]benzene
CID 70176932
2-(difluoromethyl)-1-[difluoro-(4-pentylphenoxy)methyl]-4-ethoxy-3-fluorobenzene
CID 58953415
5-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,2,3-trifluorobenzene
CID 54461993
1,8,9,9,10,10-hexafluoro-2-[(4-pentylphenoxy)methyl]-7-propylphenanthrene
CID 88552676
1-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-2-fluoro-4-(2-fluoro-4-pentylphenyl)benzene
CID 59329166

Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-(4-pentylphenoxy)methyl]-1,8,9,10-tetrafluoro-7-propyl-9,10-dihydrophenanthrene?
The IUPAC name of 2-[difluoro-(4-pentylphenoxy)methyl]-1,8,9,10-tetrafluoro-7-propyl-9,10-dihydrophenanthrene (CID 88552614) is 2-[difluoro-(4-pentylphenoxy)methyl]-1,8,9,10-tetrafluoro-7-propyl-9,10-dihydrophenanthrene.
What is the SMILES notation for 2-[difluoro-(4-pentylphenoxy)methyl]-1,8,9,10-tetrafluoro-7-propyl-9,10-dihydrophenanthrene?
The canonical SMILES for 2-[difluoro-(4-pentylphenoxy)methyl]-1,8,9,10-tetrafluoro-7-propyl-9,10-dihydrophenanthrene is CCCCCc1ccc(OC(F)(F)c2ccc3c(c2F)C(F)C(F)c2c-3ccc(CCC)c2F)cc1.
What is the InChIKey of 2-[difluoro-(4-pentylphenoxy)methyl]-1,8,9,10-tetrafluoro-7-propyl-9,10-dihydrophenanthrene?
The InChIKey is OOBPRRSCIYOTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F6O/c1-3-5-6-8-17-9-12-19(13-10-17)36-29(34,35)22-16-15-21-20-14-11-18(7-4-2)25(30)23(20)27(32)28(33)24(21)26(22)31/h9-16,27-28H,3-8H2,1-2H3.
What are the key properties of 2-[difluoro-(4-pentylphenoxy)methyl]-1,8,9,10-tetrafluoro-7-propyl-9,10-dihydrophenanthrene?
2-[difluoro-(4-pentylphenoxy)methyl]-1,8,9,10-tetrafluoro-7-propyl-9,10-dihydrophenanthrene has a molecular weight of 506.53 g/mol, XLogP of 9.48, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro-(4-pentylphenoxy)methyl]-1,8,9,10-tetrafluoro-7-propyl-9,10-dihydrophenanthrene is sourced from PubChem (CID 88552614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).