3-bromo-4-[(4R)-4-[(3,4-dimethylphenyl)methyl]octoxy]benzaldehyde

C24H31BrO2 — CID 125464811

IUPAC3-bromo-4-[(4R)-4-[(3,4-dimethylphenyl)methyl]octoxy]benzaldehyde
SMILESCCCC[C@H](CCCOc1ccc(C=O)cc1Br)Cc1ccc(C)c(C)c1
InChIInChI=1S/C24H31BrO2/c1-4-5-7-20(15-21-10-9-18(2)19(3)14-21)8-6-13-27-24-12-11-22(17-26)16-23(24)25/h9-12,14,16-17,20H,4-8,13,15H2,1-3H3/t20-/m1/s1
InChIKeyMYFALTQVEWXFOZ-HXUWFJFHSA-N
MW431.41 g/mol
LogP7.09
Rot. Bonds11

About 3-bromo-4-[(4R)-4-[(3,4-dimethylphenyl)methyl]octoxy]benzaldehyde

3-bromo-4-[(4R)-4-[(3,4-dimethylphenyl)methyl]octoxy]benzaldehyde (PubChem CID 125464811) has the molecular formula C24H31BrO2 and a molecular weight of 431.41 g/mol. Its IUPAC name is 3-bromo-4-[(4R)-4-[(3,4-dimethylphenyl)methyl]octoxy]benzaldehyde.

Molecular Properties

Compound Name3-bromo-4-[(4R)-4-[(3,4-dimethylphenyl)methyl]octoxy]benzaldehyde
PubChem CID125464811
Molecular FormulaC24H31BrO2
Molecular Weight431.41 g/mol
Exact Mass430.15
IUPAC Name3-bromo-4-[(4R)-4-[(3,4-dimethylphenyl)methyl]octoxy]benzaldehyde
SMILESCCCC[C@H](CCCOc1ccc(C=O)cc1Br)Cc1ccc(C)c(C)c1
InChIInChI=1S/C24H31BrO2/c1-4-5-7-20(15-21-10-9-18(2)19(3)14-21)8-6-13-27-24-12-11-22(17-26)16-23(24)25/h9-12,14,16-17,20H,4-8,13,15H2,1-3H3/t20-/m1/s1
InChIKeyMYFALTQVEWXFOZ-HXUWFJFHSA-N
XLogP7.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.41
LogP ≤ 57.09
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-[(4R)-4-[(3,4-dimethylphenyl)methyl]octoxy]-3,5-dimethylphenyl]methanol
CID 125467183
3-bromo-4-(4-methylpentoxy)benzaldehyde
CID 83156913
3-butoxy-4-methylbenzaldehyde
CID 91636264
3-bromo-4-(2-methoxyethoxy)benzaldehyde
CID 60698673
5-[3-chloro-4-[4-[(3,4-dimethylphenyl)methyl]heptoxy]phenyl]pentylphosphonic acid
CID 162170952
4-[(4S)-4-(2,6-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]benzaldehyde
CID 125464999
3-bromo-4-(4,4,4-trifluorobutoxy)benzaldehyde
CID 115514041
4-butoxybenzene-1,3-dicarbaldehyde
CID 155702679
3-bromo-4-(5-phenylpentoxy)benzaldehyde
CID 87319543
3-bromo-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]benzaldehyde
CID 2219754
3,4-di(tetradecoxy)benzaldehyde
CID 23127451
[3-bromo-4-(2-ethylhexoxy)phenyl]methanol
CID 63533684

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(4R)-4-[(3,4-dimethylphenyl)methyl]octoxy]benzaldehyde?
The IUPAC name of 3-bromo-4-[(4R)-4-[(3,4-dimethylphenyl)methyl]octoxy]benzaldehyde (CID 125464811) is 3-bromo-4-[(4R)-4-[(3,4-dimethylphenyl)methyl]octoxy]benzaldehyde.
What is the SMILES notation for 3-bromo-4-[(4R)-4-[(3,4-dimethylphenyl)methyl]octoxy]benzaldehyde?
The canonical SMILES for 3-bromo-4-[(4R)-4-[(3,4-dimethylphenyl)methyl]octoxy]benzaldehyde is CCCC[C@H](CCCOc1ccc(C=O)cc1Br)Cc1ccc(C)c(C)c1.
What is the InChIKey of 3-bromo-4-[(4R)-4-[(3,4-dimethylphenyl)methyl]octoxy]benzaldehyde?
The InChIKey is MYFALTQVEWXFOZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H31BrO2/c1-4-5-7-20(15-21-10-9-18(2)19(3)14-21)8-6-13-27-24-12-11-22(17-26)16-23(24)25/h9-12,14,16-17,20H,4-8,13,15H2,1-3H3/t20-/m1/s1.
What are the key properties of 3-bromo-4-[(4R)-4-[(3,4-dimethylphenyl)methyl]octoxy]benzaldehyde?
3-bromo-4-[(4R)-4-[(3,4-dimethylphenyl)methyl]octoxy]benzaldehyde has a molecular weight of 431.41 g/mol, XLogP of 7.09, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(4R)-4-[(3,4-dimethylphenyl)methyl]octoxy]benzaldehyde is sourced from PubChem (CID 125464811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).