4-[difluoro-[4-(4-pentylphenyl)phenoxy]methyl]-1-ethoxy-5-methyl-2,3-bis(trifluoromethyl)benzene

C29H28F8O2 — CID 59592305

IUPAC4-[difluoro-[4-(4-pentylphenyl)phenoxy]methyl]-1-ethoxy-5-methyl-2,3-bis(trifluoromethyl)benzene
SMILESCCCCCc1ccc(-c2ccc(OC(F)(F)c3c(C)cc(OCC)c(C(F)(F)F)c3C(F)(F)F)cc2)cc1
InChIInChI=1S/C29H28F8O2/c1-4-6-7-8-19-9-11-20(12-10-19)21-13-15-22(16-14-21)39-29(36,37)24-18(3)17-23(38-5-2)25(27(30,31)32)26(24)28(33,34)35/h9-17H,4-8H2,1-3H3
InChIKeyOZEZXUWNEZVMQT-UHFFFAOYSA-N
MW560.53 g/mol
LogP9.96
Rot. Bonds10

About 4-[difluoro-[4-(4-pentylphenyl)phenoxy]methyl]-1-ethoxy-5-methyl-2,3-bis(trifluoromethyl)benzene

4-[difluoro-[4-(4-pentylphenyl)phenoxy]methyl]-1-ethoxy-5-methyl-2,3-bis(trifluoromethyl)benzene (PubChem CID 59592305) has the molecular formula C29H28F8O2 and a molecular weight of 560.53 g/mol. Its IUPAC name is 4-[difluoro-[4-(4-pentylphenyl)phenoxy]methyl]-1-ethoxy-5-methyl-2,3-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-[difluoro-[4-(4-pentylphenyl)phenoxy]methyl]-1-ethoxy-5-methyl-2,3-bis(trifluoromethyl)benzene
PubChem CID59592305
Molecular FormulaC29H28F8O2
Molecular Weight560.53 g/mol
Exact Mass560.20
IUPAC Name4-[difluoro-[4-(4-pentylphenyl)phenoxy]methyl]-1-ethoxy-5-methyl-2,3-bis(trifluoromethyl)benzene
SMILESCCCCCc1ccc(-c2ccc(OC(F)(F)c3c(C)cc(OCC)c(C(F)(F)F)c3C(F)(F)F)cc2)cc1
InChIInChI=1S/C29H28F8O2/c1-4-6-7-8-19-9-11-20(12-10-19)21-13-15-22(16-14-21)39-29(36,37)24-18(3)17-23(38-5-2)25(27(30,31)32)26(24)28(33,34)35/h9-17H,4-8H2,1-3H3
InChIKeyOZEZXUWNEZVMQT-UHFFFAOYSA-N
XLogP9.96
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.53
LogP ≤ 59.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-pentyl-4-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]benzene
CID 18984117
2-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
CID 175685533
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
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[4-(4-pentylphenyl)phenyl]benzene
CID 59329629
1-butyl-4-[[4-[difluoro-(4-heptylphenoxy)methyl]phenyl]-difluoromethoxy]benzene
CID 70176932
4-[4-[4-[[2,6-difluoro-4-(4-pentylphenyl)phenyl]-difluoromethoxy]phenyl]-2-fluorophenyl]benzonitrile
CID 59328759
2-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-pentylphenyl)benzene
CID 129036736
6-[[2,6-difluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]-difluoromethoxy]-1,2,3-trifluoronaphthalene
CID 134554735
2-[[4-[3,5-difluoro-4-(1,1,2-trifluoroethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
CID 59328010
2-(difluoromethyl)-1-[difluoro-(4-pentylphenoxy)methyl]-4-ethoxy-3-fluorobenzene
CID 58953415
5-(4-butylphenyl)-2-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-1,3-difluorobenzene
CID 59328366

Frequently Asked Questions

What is the IUPAC name of 4-[difluoro-[4-(4-pentylphenyl)phenoxy]methyl]-1-ethoxy-5-methyl-2,3-bis(trifluoromethyl)benzene?
The IUPAC name of 4-[difluoro-[4-(4-pentylphenyl)phenoxy]methyl]-1-ethoxy-5-methyl-2,3-bis(trifluoromethyl)benzene (CID 59592305) is 4-[difluoro-[4-(4-pentylphenyl)phenoxy]methyl]-1-ethoxy-5-methyl-2,3-bis(trifluoromethyl)benzene.
What is the SMILES notation for 4-[difluoro-[4-(4-pentylphenyl)phenoxy]methyl]-1-ethoxy-5-methyl-2,3-bis(trifluoromethyl)benzene?
The canonical SMILES for 4-[difluoro-[4-(4-pentylphenyl)phenoxy]methyl]-1-ethoxy-5-methyl-2,3-bis(trifluoromethyl)benzene is CCCCCc1ccc(-c2ccc(OC(F)(F)c3c(C)cc(OCC)c(C(F)(F)F)c3C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[difluoro-[4-(4-pentylphenyl)phenoxy]methyl]-1-ethoxy-5-methyl-2,3-bis(trifluoromethyl)benzene?
The InChIKey is OZEZXUWNEZVMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F8O2/c1-4-6-7-8-19-9-11-20(12-10-19)21-13-15-22(16-14-21)39-29(36,37)24-18(3)17-23(38-5-2)25(27(30,31)32)26(24)28(33,34)35/h9-17H,4-8H2,1-3H3.
What are the key properties of 4-[difluoro-[4-(4-pentylphenyl)phenoxy]methyl]-1-ethoxy-5-methyl-2,3-bis(trifluoromethyl)benzene?
4-[difluoro-[4-(4-pentylphenyl)phenoxy]methyl]-1-ethoxy-5-methyl-2,3-bis(trifluoromethyl)benzene has a molecular weight of 560.53 g/mol, XLogP of 9.96, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[difluoro-[4-(4-pentylphenyl)phenoxy]methyl]-1-ethoxy-5-methyl-2,3-bis(trifluoromethyl)benzene is sourced from PubChem (CID 59592305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).