4-[4-[difluoro-[4-[4-[(2S)-pentan-2-yl]cyclohexyl]phenyl]methoxy]phenyl]cyclohexane-1-carbaldehyde

C31H40F2O2 — CID 162547851

IUPAC4-[4-[difluoro-[4-[4-[(2S)-pentan-2-yl]cyclohexyl]phenyl]methoxy]phenyl]cyclohexane-1-carbaldehyde
SMILESCCC[C@H](C)C1CCC(c2ccc(C(F)(F)Oc3ccc(C4CCC(C=O)CC4)cc3)cc2)CC1
InChIInChI=1S/C31H40F2O2/c1-3-4-22(2)24-9-11-26(12-10-24)27-13-17-29(18-14-27)31(32,33)35-30-19-15-28(16-20-30)25-7-5-23(21-34)6-8-25/h13-26H,3-12H2,1-2H3/t22-,23?,24?,25?,26?/m0/s1
InChIKeyCGXCKENVVCMYCC-IQYYOCLFSA-N
MW482.66 g/mol
LogP9.00
Rot. Bonds9

About 4-[4-[difluoro-[4-[4-[(2S)-pentan-2-yl]cyclohexyl]phenyl]methoxy]phenyl]cyclohexane-1-carbaldehyde

4-[4-[difluoro-[4-[4-[(2S)-pentan-2-yl]cyclohexyl]phenyl]methoxy]phenyl]cyclohexane-1-carbaldehyde (PubChem CID 162547851) has the molecular formula C31H40F2O2 and a molecular weight of 482.66 g/mol. Its IUPAC name is 4-[4-[difluoro-[4-[4-[(2S)-pentan-2-yl]cyclohexyl]phenyl]methoxy]phenyl]cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name4-[4-[difluoro-[4-[4-[(2S)-pentan-2-yl]cyclohexyl]phenyl]methoxy]phenyl]cyclohexane-1-carbaldehyde
PubChem CID162547851
Molecular FormulaC31H40F2O2
Molecular Weight482.66 g/mol
Exact Mass482.30
IUPAC Name4-[4-[difluoro-[4-[4-[(2S)-pentan-2-yl]cyclohexyl]phenyl]methoxy]phenyl]cyclohexane-1-carbaldehyde
SMILESCCC[C@H](C)C1CCC(c2ccc(C(F)(F)Oc3ccc(C4CCC(C=O)CC4)cc3)cc2)CC1
InChIInChI=1S/C31H40F2O2/c1-3-4-22(2)24-9-11-26(12-10-24)27-13-17-29(18-14-27)31(32,33)35-30-19-15-28(16-20-30)25-7-5-23(21-34)6-8-25/h13-26H,3-12H2,1-2H3/t22-,23?,24?,25?,26?/m0/s1
InChIKeyCGXCKENVVCMYCC-IQYYOCLFSA-N
XLogP9.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.66
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2,2-difluoroethenyl)cyclohexyl]-4-[difluoro-(4-propylphenyl)methoxy]benzene
CID 22011585
1-[difluoro-(4-fluorophenoxy)methyl]-4-(4-propylcyclohexyl)benzene
CID 19064157
1-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-4-ethoxybenzene
CID 153454405
3-[4-[4-[difluoro-(4-methylphenyl)methoxy]phenyl]cyclohexyl]propanal
CID 162547849
4-[[4-(4-ethylcyclohexyl)phenyl]-difluoromethoxy]benzonitrile
CID 67595253
1-[difluoro-[4-(4-methoxycyclohexyl)phenoxy]methyl]-4-propylbenzene
CID 59940202
4-[[4-[4-[(E)-2-cyclohexylethenyl]cyclohexyl]phenyl]-difluoromethoxy]-1,2-difluorobenzene
CID 163574682
5-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-1,2,3-trifluorobenzene
CID 70176343
1-(difluoromethoxy)-4-[[4-[4-(4-ethylcyclohexyl)cyclohexyl]phenyl]-difluoromethoxy]benzene
CID 70178197
2-fluoro-4-(4-pentan-2-ylcyclohexyl)-1-(trifluoromethyl)benzene
CID 162555914
1-[difluoro(phenoxy)methyl]-4-(4-methylcyclohexyl)benzene;yttrium(3+)
CID 18720938
4-(4-propylphenyl)cyclohexane-1-carbaldehyde
CID 86668457

Frequently Asked Questions

What is the IUPAC name of 4-[4-[difluoro-[4-[4-[(2S)-pentan-2-yl]cyclohexyl]phenyl]methoxy]phenyl]cyclohexane-1-carbaldehyde?
The IUPAC name of 4-[4-[difluoro-[4-[4-[(2S)-pentan-2-yl]cyclohexyl]phenyl]methoxy]phenyl]cyclohexane-1-carbaldehyde (CID 162547851) is 4-[4-[difluoro-[4-[4-[(2S)-pentan-2-yl]cyclohexyl]phenyl]methoxy]phenyl]cyclohexane-1-carbaldehyde.
What is the SMILES notation for 4-[4-[difluoro-[4-[4-[(2S)-pentan-2-yl]cyclohexyl]phenyl]methoxy]phenyl]cyclohexane-1-carbaldehyde?
The canonical SMILES for 4-[4-[difluoro-[4-[4-[(2S)-pentan-2-yl]cyclohexyl]phenyl]methoxy]phenyl]cyclohexane-1-carbaldehyde is CCC[C@H](C)C1CCC(c2ccc(C(F)(F)Oc3ccc(C4CCC(C=O)CC4)cc3)cc2)CC1.
What is the InChIKey of 4-[4-[difluoro-[4-[4-[(2S)-pentan-2-yl]cyclohexyl]phenyl]methoxy]phenyl]cyclohexane-1-carbaldehyde?
The InChIKey is CGXCKENVVCMYCC-IQYYOCLFSA-N. The full InChI is InChI=1S/C31H40F2O2/c1-3-4-22(2)24-9-11-26(12-10-24)27-13-17-29(18-14-27)31(32,33)35-30-19-15-28(16-20-30)25-7-5-23(21-34)6-8-25/h13-26H,3-12H2,1-2H3/t22-,23?,24?,25?,26?/m0/s1.
What are the key properties of 4-[4-[difluoro-[4-[4-[(2S)-pentan-2-yl]cyclohexyl]phenyl]methoxy]phenyl]cyclohexane-1-carbaldehyde?
4-[4-[difluoro-[4-[4-[(2S)-pentan-2-yl]cyclohexyl]phenyl]methoxy]phenyl]cyclohexane-1-carbaldehyde has a molecular weight of 482.66 g/mol, XLogP of 9.00, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[difluoro-[4-[4-[(2S)-pentan-2-yl]cyclohexyl]phenyl]methoxy]phenyl]cyclohexane-1-carbaldehyde is sourced from PubChem (CID 162547851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).