CID 59076872

C27H29F5O — CID 59076872

IUPAC—
SMILESC[C]1CCC([C]2CCC(c3ccc(C(F)(F)Oc4cc(F)c(C)c(F)c4)c(F)c3)CC2)CC1
InChIInChI=1S/C27H29F5O/c1-16-3-5-18(6-4-16)19-7-9-20(10-8-19)21-11-12-23(26(30)13-21)27(31,32)33-22-14-24(28)17(2)25(29)15-22/h11-15,18,20H,3-10H2,1-2H3
InChIKeyIPLXVSQCWMYVNN-UHFFFAOYSA-N
MW464.52 g/mol
LogP8.56
Rot. Bonds5

About CID 59076872

CID 59076872 (PubChem CID 59076872) has the molecular formula C27H29F5O and a molecular weight of 464.52 g/mol.

Molecular Properties

Compound NameCID 59076872
PubChem CID59076872
Molecular FormulaC27H29F5O
Molecular Weight464.52 g/mol
Exact Mass464.21
IUPAC Name—
SMILESC[C]1CCC([C]2CCC(c3ccc(C(F)(F)Oc4cc(F)c(C)c(F)c4)c(F)c3)CC2)CC1
InChIInChI=1S/C27H29F5O/c1-16-3-5-18(6-4-16)19-7-9-20(10-8-19)21-11-12-23(26(30)13-21)27(31,32)33-22-14-24(28)17(2)25(29)15-22/h11-15,18,20H,3-10H2,1-2H3
InChIKeyIPLXVSQCWMYVNN-UHFFFAOYSA-N
XLogP8.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.52
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

CID 59940150
CID 59940150
[4-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)phenyl]methoxy]-2-fluorophenyl]-pentafluoro-λ6-sulfane
CID 21363239
CID 59076916
CID 59076916
1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene
CID 129159361
5-[difluoro-[2-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]cyclohexyl]phenyl]methoxy]-1,2,3-trifluorobenzene
CID 122578175
CID 59940166
CID 59940166
CID 59171975
CID 59171975
1-[difluoro-(3-fluoro-4-methylphenoxy)methyl]-2-fluoro-4-(4-methylcyclohexyl)benzene;2-[difluoro-(4-methylphenoxy)methyl]-1,3-difluoro-5-(4-methylcyclohexyl)benzene;1-[difluoro-(4-methylphenoxy)methyl]-2-fluoro-4-(4-methylcyclohexyl)benzene;(3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;(3,5-difluoro-4-methylphenyl) 2-fluoro-4-(4-methylcyclohexyl)benzoate;(3-fluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;(3-fluoro-4-methylphenyl) 2-fluoro-4-(4-methylcyclohexyl)benzoate;(4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;(4-methylphenyl) 2-fluoro-4-(4-methylcyclohexyl)benzoate
CID 157360106
5-[difluoro-[2-fluoro-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene
CID 59329296
2-[4-[difluoro-(3-fluoro-4-methylphenoxy)methyl]-3-fluorophenyl]-5-(4-methylcyclohexyl)-1,3-dioxane
CID 58151025
[4-[4-[4-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]phenyl]cyclohexyl]methylsilane
CID 123233909
[4-[4-[4-[difluoro-(4-methylphenoxy)methyl]-3-fluorophenyl]phenyl]cyclohexyl]methylsilane
CID 137329298

Frequently Asked Questions

What is the IUPAC name of CID 59076872?
The IUPAC name of CID 59076872 (CID 59076872) is not available.
What is the SMILES notation for CID 59076872?
The canonical SMILES for CID 59076872 is C[C]1CCC([C]2CCC(c3ccc(C(F)(F)Oc4cc(F)c(C)c(F)c4)c(F)c3)CC2)CC1.
What is the InChIKey of CID 59076872?
The InChIKey is IPLXVSQCWMYVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F5O/c1-16-3-5-18(6-4-16)19-7-9-20(10-8-19)21-11-12-23(26(30)13-21)27(31,32)33-22-14-24(28)17(2)25(29)15-22/h11-15,18,20H,3-10H2,1-2H3.
What are the key properties of CID 59076872?
CID 59076872 has a molecular weight of 464.52 g/mol, XLogP of 8.56, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59076872 is sourced from PubChem (CID 59076872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).