4-[(5S)-5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hexyl]benzaldehyde

C27H28F2O — CID 125464909

IUPAC4-[(5S)-5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hexyl]benzaldehyde
SMILESCc1ccc(C[C@H](CCCCc2ccc(C=O)cc2)c2cc(F)cc(F)c2)cc1C
InChIInChI=1S/C27H28F2O/c1-19-7-8-23(13-20(19)2)14-24(25-15-26(28)17-27(29)16-25)6-4-3-5-21-9-11-22(18-30)12-10-21/h7-13,15-18,24H,3-6,14H2,1-2H3/t24-/m0/s1
InChIKeyRKEUXHXXQNPWIS-DEOSSOPVSA-N
MW406.52 g/mol
LogP7.13
Rot. Bonds9

About 4-[(5S)-5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hexyl]benzaldehyde

4-[(5S)-5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hexyl]benzaldehyde (PubChem CID 125464909) has the molecular formula C27H28F2O and a molecular weight of 406.52 g/mol. Its IUPAC name is 4-[(5S)-5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hexyl]benzaldehyde.

Molecular Properties

Compound Name4-[(5S)-5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hexyl]benzaldehyde
PubChem CID125464909
Molecular FormulaC27H28F2O
Molecular Weight406.52 g/mol
Exact Mass406.21
IUPAC Name4-[(5S)-5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hexyl]benzaldehyde
SMILESCc1ccc(C[C@H](CCCCc2ccc(C=O)cc2)c2cc(F)cc(F)c2)cc1C
InChIInChI=1S/C27H28F2O/c1-19-7-8-23(13-20(19)2)14-24(25-15-26(28)17-27(29)16-25)6-4-3-5-21-9-11-22(18-30)12-10-21/h7-13,15-18,24H,3-6,14H2,1-2H3/t24-/m0/s1
InChIKeyRKEUXHXXQNPWIS-DEOSSOPVSA-N
XLogP7.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.52
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hexyl]phenyl]pentanoic acid
CID 157410806
1-[[4-[5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hexyl]phenyl]methyl]azetidine-3-carboxylic acid
CID 90659696
3-[[(8S)-8-(3,5-difluorophenyl)-9-(3,4-dimethylphenyl)nonyl]amino]propanoic acid
CID 125469233
4-[(4S)-4-(2,6-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]benzaldehyde
CID 125464999
4-[(4S)-5-(3,4-dimethylphenyl)-4-(3-fluoro-2-methylphenyl)pentoxy]benzaldehyde
CID 125464868
4-(7-methyloctyl)benzaldehyde
CID 173431651
1-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-3-fluoro-5-methylbenzene
CID 113396021
4-[6-(4-formylphenyl)hexyl]benzaldehyde
CID 174975156
4-(8-methyl-7-oxonon-8-enyl)benzaldehyde
CID 158019415
4-[5-(4-butylphenoxy)-2-(3-chlorophenyl)pentyl]-1,2-dimethylbenzene
CID 123635712
1,2-dimethyl-4-(6-phenylhexyl)benzene
CID 123294821
ethane;4-pentylbenzaldehyde
CID 143882863

Frequently Asked Questions

What is the IUPAC name of 4-[(5S)-5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hexyl]benzaldehyde?
The IUPAC name of 4-[(5S)-5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hexyl]benzaldehyde (CID 125464909) is 4-[(5S)-5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hexyl]benzaldehyde.
What is the SMILES notation for 4-[(5S)-5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hexyl]benzaldehyde?
The canonical SMILES for 4-[(5S)-5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hexyl]benzaldehyde is Cc1ccc(C[C@H](CCCCc2ccc(C=O)cc2)c2cc(F)cc(F)c2)cc1C.
What is the InChIKey of 4-[(5S)-5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hexyl]benzaldehyde?
The InChIKey is RKEUXHXXQNPWIS-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H28F2O/c1-19-7-8-23(13-20(19)2)14-24(25-15-26(28)17-27(29)16-25)6-4-3-5-21-9-11-22(18-30)12-10-21/h7-13,15-18,24H,3-6,14H2,1-2H3/t24-/m0/s1.
What are the key properties of 4-[(5S)-5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hexyl]benzaldehyde?
4-[(5S)-5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hexyl]benzaldehyde has a molecular weight of 406.52 g/mol, XLogP of 7.13, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S)-5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hexyl]benzaldehyde is sourced from PubChem (CID 125464909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).