4-[(4S)-5-(3,4-dimethylphenyl)-4-(3-fluoro-2-methylphenyl)pentoxy]benzaldehyde

C27H29FO2 — CID 125464868

IUPAC4-[(4S)-5-(3,4-dimethylphenyl)-4-(3-fluoro-2-methylphenyl)pentoxy]benzaldehyde
SMILESCc1ccc(C[C@H](CCCOc2ccc(C=O)cc2)c2cccc(F)c2C)cc1C
InChIInChI=1S/C27H29FO2/c1-19-9-10-23(16-20(19)2)17-24(26-7-4-8-27(28)21(26)3)6-5-15-30-25-13-11-22(18-29)12-14-25/h4,7-14,16,18,24H,5-6,15,17H2,1-3H3/t24-/m0/s1
InChIKeyPAKQVHWMZFXFEM-DEOSSOPVSA-N
MW404.53 g/mol
LogP6.75
Rot. Bonds9

About 4-[(4S)-5-(3,4-dimethylphenyl)-4-(3-fluoro-2-methylphenyl)pentoxy]benzaldehyde

4-[(4S)-5-(3,4-dimethylphenyl)-4-(3-fluoro-2-methylphenyl)pentoxy]benzaldehyde (PubChem CID 125464868) has the molecular formula C27H29FO2 and a molecular weight of 404.53 g/mol. Its IUPAC name is 4-[(4S)-5-(3,4-dimethylphenyl)-4-(3-fluoro-2-methylphenyl)pentoxy]benzaldehyde.

Molecular Properties

Compound Name4-[(4S)-5-(3,4-dimethylphenyl)-4-(3-fluoro-2-methylphenyl)pentoxy]benzaldehyde
PubChem CID125464868
Molecular FormulaC27H29FO2
Molecular Weight404.53 g/mol
Exact Mass404.22
IUPAC Name4-[(4S)-5-(3,4-dimethylphenyl)-4-(3-fluoro-2-methylphenyl)pentoxy]benzaldehyde
SMILESCc1ccc(C[C@H](CCCOc2ccc(C=O)cc2)c2cccc(F)c2C)cc1C
InChIInChI=1S/C27H29FO2/c1-19-9-10-23(16-20(19)2)17-24(26-7-4-8-27(28)21(26)3)6-5-15-30-25-13-11-22(18-29)12-14-25/h4,7-14,16,18,24H,5-6,15,17H2,1-3H3/t24-/m0/s1
InChIKeyPAKQVHWMZFXFEM-DEOSSOPVSA-N
XLogP6.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.53
LogP ≤ 56.75
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)-4-(2,6-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]benzaldehyde
CID 125464999
[4-[(4S)-4-(2,6-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methanol
CID 125467229
1-[[4-[4-(3-chloro-2-fluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methyl]-3-methylazetidine
CID 144858209
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
4-[5-(4-butylphenoxy)-2-(3-chlorophenyl)pentyl]-1,2-dimethylbenzene
CID 123635712
4-[(E)-4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pent-4-enoxy]benzaldehyde
CID 90330817
3-bromo-4-[(4R)-4-[(3,4-dimethylphenyl)methyl]octoxy]benzaldehyde
CID 125464811
4-(3,4-dimethylphenoxy)-2-(2-fluorophenyl)butan-1-amine
CID 82138148
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

Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-5-(3,4-dimethylphenyl)-4-(3-fluoro-2-methylphenyl)pentoxy]benzaldehyde?
The IUPAC name of 4-[(4S)-5-(3,4-dimethylphenyl)-4-(3-fluoro-2-methylphenyl)pentoxy]benzaldehyde (CID 125464868) is 4-[(4S)-5-(3,4-dimethylphenyl)-4-(3-fluoro-2-methylphenyl)pentoxy]benzaldehyde.
What is the SMILES notation for 4-[(4S)-5-(3,4-dimethylphenyl)-4-(3-fluoro-2-methylphenyl)pentoxy]benzaldehyde?
The canonical SMILES for 4-[(4S)-5-(3,4-dimethylphenyl)-4-(3-fluoro-2-methylphenyl)pentoxy]benzaldehyde is Cc1ccc(C[C@H](CCCOc2ccc(C=O)cc2)c2cccc(F)c2C)cc1C.
What is the InChIKey of 4-[(4S)-5-(3,4-dimethylphenyl)-4-(3-fluoro-2-methylphenyl)pentoxy]benzaldehyde?
The InChIKey is PAKQVHWMZFXFEM-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H29FO2/c1-19-9-10-23(16-20(19)2)17-24(26-7-4-8-27(28)21(26)3)6-5-15-30-25-13-11-22(18-29)12-14-25/h4,7-14,16,18,24H,5-6,15,17H2,1-3H3/t24-/m0/s1.
What are the key properties of 4-[(4S)-5-(3,4-dimethylphenyl)-4-(3-fluoro-2-methylphenyl)pentoxy]benzaldehyde?
4-[(4S)-5-(3,4-dimethylphenyl)-4-(3-fluoro-2-methylphenyl)pentoxy]benzaldehyde has a molecular weight of 404.53 g/mol, XLogP of 6.75, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-5-(3,4-dimethylphenyl)-4-(3-fluoro-2-methylphenyl)pentoxy]benzaldehyde is sourced from PubChem (CID 125464868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).