4-[(4S)-4-(2,6-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]benzaldehyde

C26H26F2O2 — CID 125464999

IUPAC4-[(4S)-4-(2,6-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]benzaldehyde
SMILESCc1ccc(C[C@H](CCCOc2ccc(C=O)cc2)c2c(F)cccc2F)cc1C
InChIInChI=1S/C26H26F2O2/c1-18-8-9-21(15-19(18)2)16-22(26-24(27)6-3-7-25(26)28)5-4-14-30-23-12-10-20(17-29)11-13-23/h3,6-13,15,17,22H,4-5,14,16H2,1-2H3/t22-/m0/s1
InChIKeyXZTPRNKBWHLOJX-QFIPXVFZSA-N
MW408.49 g/mol
LogP6.58
Rot. Bonds9

About 4-[(4S)-4-(2,6-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]benzaldehyde

4-[(4S)-4-(2,6-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]benzaldehyde (PubChem CID 125464999) has the molecular formula C26H26F2O2 and a molecular weight of 408.49 g/mol. Its IUPAC name is 4-[(4S)-4-(2,6-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]benzaldehyde.

Molecular Properties

Compound Name4-[(4S)-4-(2,6-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]benzaldehyde
PubChem CID125464999
Molecular FormulaC26H26F2O2
Molecular Weight408.49 g/mol
Exact Mass408.19
IUPAC Name4-[(4S)-4-(2,6-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]benzaldehyde
SMILESCc1ccc(C[C@H](CCCOc2ccc(C=O)cc2)c2c(F)cccc2F)cc1C
InChIInChI=1S/C26H26F2O2/c1-18-8-9-21(15-19(18)2)16-22(26-24(27)6-3-7-25(26)28)5-4-14-30-23-12-10-20(17-29)11-13-23/h3,6-13,15,17,22H,4-5,14,16H2,1-2H3/t22-/m0/s1
InChIKeyXZTPRNKBWHLOJX-QFIPXVFZSA-N
XLogP6.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.49
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

4-[(4S)-5-(3,4-dimethylphenyl)-4-(3-fluoro-2-methylphenyl)pentoxy]benzaldehyde
CID 125464868
[4-[(4S)-4-(2,6-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methanol
CID 125467229
4-[(5S)-5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hexyl]benzaldehyde
CID 125464909
1-[[4-[4-(2,5-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 118142620
1-[[4-[4-(3-chloro-2-fluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methyl]-3-methylazetidine
CID 144858209
4-[5-(4-butylphenoxy)-2-(3-chlorophenyl)pentyl]-1,2-dimethylbenzene
CID 123635712
2-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-1,3-difluorobenzene
CID 55225008
4-[3-(3,5-dimethylphenoxy)propoxy]benzaldehyde
CID 2219741
4-[2-(4-fluorophenyl)ethoxy]benzaldehyde
CID 87614238
4-[5-(4-formylphenoxy)pentoxy]benzaldehyde
CID 6421022
4-[12-(4-formylphenoxy)dodecoxy]benzaldehyde
CID 19038503
4-[4-(3-chlorophenyl)-4-(3,4-dimethylphenyl)butoxy]-3-fluorobenzaldehyde
CID 118085307

Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-4-(2,6-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]benzaldehyde?
The IUPAC name of 4-[(4S)-4-(2,6-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]benzaldehyde (CID 125464999) is 4-[(4S)-4-(2,6-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]benzaldehyde.
What is the SMILES notation for 4-[(4S)-4-(2,6-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]benzaldehyde?
The canonical SMILES for 4-[(4S)-4-(2,6-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]benzaldehyde is Cc1ccc(C[C@H](CCCOc2ccc(C=O)cc2)c2c(F)cccc2F)cc1C.
What is the InChIKey of 4-[(4S)-4-(2,6-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]benzaldehyde?
The InChIKey is XZTPRNKBWHLOJX-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H26F2O2/c1-18-8-9-21(15-19(18)2)16-22(26-24(27)6-3-7-25(26)28)5-4-14-30-23-12-10-20(17-29)11-13-23/h3,6-13,15,17,22H,4-5,14,16H2,1-2H3/t22-/m0/s1.
What are the key properties of 4-[(4S)-4-(2,6-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]benzaldehyde?
4-[(4S)-4-(2,6-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]benzaldehyde has a molecular weight of 408.49 g/mol, XLogP of 6.58, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-4-(2,6-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]benzaldehyde is sourced from PubChem (CID 125464999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).