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

C29H34F3NO2 — CID 155665537

IUPAC2-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-3-fluorophenyl]-1,3-benzoxazole
SMILESCCCC1CCC(C2CCC(C(F)(F)Oc3ccc(-c4nc5ccccc5o4)cc3F)CC2)CC1
InChIInChI=1S/C29H34F3NO2/c1-2-5-19-8-10-20(11-9-19)21-12-15-23(16-13-21)29(31,32)35-26-17-14-22(18-24(26)30)28-33-25-6-3-4-7-27(25)34-28/h3-4,6-7,14,17-21,23H,2,5,8-13,15-16H2,1H3
InChIKeyRVOAEOTUWAMSDG-UHFFFAOYSA-N
MW485.59 g/mol
LogP9.02
Rot. Bonds7

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

2-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-3-fluorophenyl]-1,3-benzoxazole (PubChem CID 155665537) has the molecular formula C29H34F3NO2 and a molecular weight of 485.59 g/mol. Its IUPAC name is 2-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-3-fluorophenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-3-fluorophenyl]-1,3-benzoxazole
PubChem CID155665537
Molecular FormulaC29H34F3NO2
Molecular Weight485.59 g/mol
Exact Mass485.25
IUPAC Name2-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-3-fluorophenyl]-1,3-benzoxazole
SMILESCCCC1CCC(C2CCC(C(F)(F)Oc3ccc(-c4nc5ccccc5o4)cc3F)CC2)CC1
InChIInChI=1S/C29H34F3NO2/c1-2-5-19-8-10-20(11-9-19)21-12-15-23(16-13-21)29(31,32)35-26-17-14-22(18-24(26)30)28-33-25-6-3-4-7-27(25)34-28/h3-4,6-7,14,17-21,23H,2,5,8-13,15-16H2,1H3
InChIKeyRVOAEOTUWAMSDG-UHFFFAOYSA-N
XLogP9.02
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.59
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorophenyl]-1,3-benzoxazole
CID 155665528
1-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-4-ethoxy-2,3-difluorobenzene
CID 18352363
4-[difluoro-[4-[4-(3-propylcyclopentyl)cyclohexyl]cyclohexyl]methoxy]-2-fluoro-1-(trifluoromethoxy)benzene
CID 58555559
2-[4-(3-fluoro-4-heptoxyphenyl)phenyl]-1,3-benzoxazole
CID 122385335
2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-1-(trifluoromethoxy)benzene
CID 165341497
1-(difluoromethoxy)-4-[4-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]-2-fluorobenzene
CID 18344100
3-[1-[4-(1,3-benzoxazol-2-yl)-2-fluorophenyl]ethylideneamino]-3-methylbutan-2-one;1-(3-ethylazetidin-1-yl)-2-methylbutan-1-one;propane
CID 144869952
5-[4-[difluoro-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]methoxy]-2-fluorophenyl]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorobenzene
CID 90180125
4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoic acid
CID 20721618
2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383221
1-[4-(1,3-benzoxazol-2-yl)-2-fluorophenyl]ethanol
CID 21413794
1-ethoxy-4-[[4-[4-(4-ethylcyclohexyl)cyclohexyl]cyclohexyl]-difluoromethoxy]-2,3-difluorobenzene
CID 21353205

Frequently Asked Questions

What is the IUPAC name of 2-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-3-fluorophenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-3-fluorophenyl]-1,3-benzoxazole (CID 155665537) is 2-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-3-fluorophenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-3-fluorophenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-3-fluorophenyl]-1,3-benzoxazole is CCCC1CCC(C2CCC(C(F)(F)Oc3ccc(-c4nc5ccccc5o4)cc3F)CC2)CC1.
What is the InChIKey of 2-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-3-fluorophenyl]-1,3-benzoxazole?
The InChIKey is RVOAEOTUWAMSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3NO2/c1-2-5-19-8-10-20(11-9-19)21-12-15-23(16-13-21)29(31,32)35-26-17-14-22(18-24(26)30)28-33-25-6-3-4-7-27(25)34-28/h3-4,6-7,14,17-21,23H,2,5,8-13,15-16H2,1H3.
What are the key properties of 2-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-3-fluorophenyl]-1,3-benzoxazole?
2-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-3-fluorophenyl]-1,3-benzoxazole has a molecular weight of 485.59 g/mol, XLogP of 9.02, 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]-3-fluorophenyl]-1,3-benzoxazole is sourced from PubChem (CID 155665537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).