2-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorophenyl]-1,3-benzoxazole

C29H33F4NO2 — CID 155665528

IUPAC2-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorophenyl]-1,3-benzoxazole
SMILESCCCC1CCC(C2CCC(C(F)(F)Oc3ccc(-c4nc5ccccc5o4)c(F)c3F)CC2)CC1
InChIInChI=1S/C29H33F4NO2/c1-2-5-18-8-10-19(11-9-18)20-12-14-21(15-13-20)29(32,33)36-25-17-16-22(26(30)27(25)31)28-34-23-6-3-4-7-24(23)35-28/h3-4,6-7,16-21H,2,5,8-15H2,1H3
InChIKeyAYXMHDUBCHLVSU-UHFFFAOYSA-N
MW503.58 g/mol
LogP9.16
Rot. Bonds7

About 2-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorophenyl]-1,3-benzoxazole

2-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorophenyl]-1,3-benzoxazole (PubChem CID 155665528) has the molecular formula C29H33F4NO2 and a molecular weight of 503.58 g/mol. Its IUPAC name is 2-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorophenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorophenyl]-1,3-benzoxazole
PubChem CID155665528
Molecular FormulaC29H33F4NO2
Molecular Weight503.58 g/mol
Exact Mass503.24
IUPAC Name2-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorophenyl]-1,3-benzoxazole
SMILESCCCC1CCC(C2CCC(C(F)(F)Oc3ccc(-c4nc5ccccc5o4)c(F)c3F)CC2)CC1
InChIInChI=1S/C29H33F4NO2/c1-2-5-18-8-10-19(11-9-18)20-12-14-21(15-13-20)29(32,33)36-25-17-16-22(26(30)27(25)31)28-34-23-6-3-4-7-24(23)35-28/h3-4,6-7,16-21H,2,5,8-15H2,1H3
InChIKeyAYXMHDUBCHLVSU-UHFFFAOYSA-N
XLogP9.16
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.58
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorophenyl]-1,3-benzoxazole with MolForge

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Related Compounds

2-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-3-fluorophenyl]-1,3-benzoxazole
CID 155665537
1-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-4-ethoxy-2,3-difluorobenzene
CID 18352363
1-ethoxy-4-[[4-[4-(4-ethylcyclohexyl)cyclohexyl]cyclohexyl]-difluoromethoxy]-2,3-difluorobenzene
CID 21353205
1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-4-ethoxy-2,3-difluorobenzene
CID 134477175
1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-(4-propylphenyl)benzene
CID 121354195
6-[difluoro-(4-propylcyclohexyl)methoxy]-3,4,5-trifluoro-2-propyl-9H-xanthene
CID 118891189
2-(2,3,4-trifluorophenyl)-1,3-benzoxazole
CID 22625179
3-[4-(3,4-difluorophenyl)phenyl]-7-[difluoro-(4-propylcyclohexyl)methoxy]-1,2,8-trifluoronaphthalene
CID 118894707
4-[difluoro-(4-pentylcyclohexyl)methoxy]-2,3-difluorophenol
CID 141298262
ethane;2-[2-(trifluoromethoxy)phenyl]-1,3-benzoxazole
CID 142140650
4-[difluoro-[4-[4-(3-propylcyclopentyl)cyclohexyl]cyclohexyl]methoxy]-2-fluoro-1-(trifluoromethoxy)benzene
CID 58555559
7-[difluoro-(4-pentylcyclohexyl)methoxy]-1,2,8-trifluoro-3-methylbiphenylene
CID 134465107

Frequently Asked Questions

What is the IUPAC name of 2-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorophenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorophenyl]-1,3-benzoxazole (CID 155665528) is 2-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorophenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorophenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorophenyl]-1,3-benzoxazole is CCCC1CCC(C2CCC(C(F)(F)Oc3ccc(-c4nc5ccccc5o4)c(F)c3F)CC2)CC1.
What is the InChIKey of 2-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorophenyl]-1,3-benzoxazole?
The InChIKey is AYXMHDUBCHLVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F4NO2/c1-2-5-18-8-10-19(11-9-18)20-12-14-21(15-13-20)29(32,33)36-25-17-16-22(26(30)27(25)31)28-34-23-6-3-4-7-24(23)35-28/h3-4,6-7,16-21H,2,5,8-15H2,1H3.
What are the key properties of 2-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorophenyl]-1,3-benzoxazole?
2-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorophenyl]-1,3-benzoxazole has a molecular weight of 503.58 g/mol, XLogP of 9.16, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorophenyl]-1,3-benzoxazole is sourced from PubChem (CID 155665528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).