2-[(4-decylphenoxy)-difluoromethyl]-1,3-difluoro-4-(4-pentylphenoxy)benzene

C34H42F4O2 — CID 173325912

IUPAC2-[(4-decylphenoxy)-difluoromethyl]-1,3-difluoro-4-(4-pentylphenoxy)benzene
SMILESCCCCCCCCCCc1ccc(OC(F)(F)c2c(F)ccc(Oc3ccc(CCCCC)cc3)c2F)cc1
InChIInChI=1S/C34H42F4O2/c1-3-5-7-8-9-10-11-13-15-27-18-22-29(23-19-27)40-34(37,38)32-30(35)24-25-31(33(32)36)39-28-20-16-26(17-21-28)14-12-6-4-2/h16-25H,3-15H2,1-2H3
InChIKeyVWEMLXKODDBISN-UHFFFAOYSA-N
MW558.70 g/mol
LogP11.30
Rot. Bonds18

About 2-[(4-decylphenoxy)-difluoromethyl]-1,3-difluoro-4-(4-pentylphenoxy)benzene

2-[(4-decylphenoxy)-difluoromethyl]-1,3-difluoro-4-(4-pentylphenoxy)benzene (PubChem CID 173325912) has the molecular formula C34H42F4O2 and a molecular weight of 558.70 g/mol. Its IUPAC name is 2-[(4-decylphenoxy)-difluoromethyl]-1,3-difluoro-4-(4-pentylphenoxy)benzene.

Molecular Properties

Compound Name2-[(4-decylphenoxy)-difluoromethyl]-1,3-difluoro-4-(4-pentylphenoxy)benzene
PubChem CID173325912
Molecular FormulaC34H42F4O2
Molecular Weight558.70 g/mol
Exact Mass558.31
IUPAC Name2-[(4-decylphenoxy)-difluoromethyl]-1,3-difluoro-4-(4-pentylphenoxy)benzene
SMILESCCCCCCCCCCc1ccc(OC(F)(F)c2c(F)ccc(Oc3ccc(CCCCC)cc3)c2F)cc1
InChIInChI=1S/C34H42F4O2/c1-3-5-7-8-9-10-11-13-15-27-18-22-29(23-19-27)40-34(37,38)32-30(35)24-25-31(33(32)36)39-28-20-16-26(17-21-28)14-12-6-4-2/h16-25H,3-15H2,1-2H3
InChIKeyVWEMLXKODDBISN-UHFFFAOYSA-N
XLogP11.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.70
LogP ≤ 511.30
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-[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-butyl-4-[[4-[difluoro-(4-heptylphenoxy)methyl]phenyl]-difluoromethoxy]benzene
CID 70176932
4-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluoro-2-(4-octylphenyl)phenol
CID 173325900
1-[difluoro-(4-nonylphenoxy)methyl]-4-[difluoro-(4-propylphenoxy)methyl]benzene
CID 70176896
1-tetracosyl-4-(4-tetracosylphenoxy)benzene
CID 57157299
5-[4-(4-decylphenyl)-2-fluorophenyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene
CID 59327951
2,3-difluoro-1-(4-hexylphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene
CID 70388526
2-(difluoromethyl)-1-[difluoro-(4-pentylphenoxy)methyl]-4-ethoxy-3-fluorobenzene
CID 58953415
2-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
CID 175685533
butane;1-hexyl-4-(1,1,2,2-tetrafluoroethoxy)benzene
CID 143474263
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[4-(4-pentylphenyl)phenyl]benzene
CID 59329629

Frequently Asked Questions

What is the IUPAC name of 2-[(4-decylphenoxy)-difluoromethyl]-1,3-difluoro-4-(4-pentylphenoxy)benzene?
The IUPAC name of 2-[(4-decylphenoxy)-difluoromethyl]-1,3-difluoro-4-(4-pentylphenoxy)benzene (CID 173325912) is 2-[(4-decylphenoxy)-difluoromethyl]-1,3-difluoro-4-(4-pentylphenoxy)benzene.
What is the SMILES notation for 2-[(4-decylphenoxy)-difluoromethyl]-1,3-difluoro-4-(4-pentylphenoxy)benzene?
The canonical SMILES for 2-[(4-decylphenoxy)-difluoromethyl]-1,3-difluoro-4-(4-pentylphenoxy)benzene is CCCCCCCCCCc1ccc(OC(F)(F)c2c(F)ccc(Oc3ccc(CCCCC)cc3)c2F)cc1.
What is the InChIKey of 2-[(4-decylphenoxy)-difluoromethyl]-1,3-difluoro-4-(4-pentylphenoxy)benzene?
The InChIKey is VWEMLXKODDBISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42F4O2/c1-3-5-7-8-9-10-11-13-15-27-18-22-29(23-19-27)40-34(37,38)32-30(35)24-25-31(33(32)36)39-28-20-16-26(17-21-28)14-12-6-4-2/h16-25H,3-15H2,1-2H3.
What are the key properties of 2-[(4-decylphenoxy)-difluoromethyl]-1,3-difluoro-4-(4-pentylphenoxy)benzene?
2-[(4-decylphenoxy)-difluoromethyl]-1,3-difluoro-4-(4-pentylphenoxy)benzene has a molecular weight of 558.70 g/mol, XLogP of 11.30, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-decylphenoxy)-difluoromethyl]-1,3-difluoro-4-(4-pentylphenoxy)benzene is sourced from PubChem (CID 173325912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).