5-chloro-2-(8-phenyloctoxy)benzene-1,3-dicarbaldehyde

C22H25ClO3 — CID 19930257

IUPAC5-chloro-2-(8-phenyloctoxy)benzene-1,3-dicarbaldehyde
SMILESO=Cc1cc(Cl)cc(C=O)c1OCCCCCCCCc1ccccc1
InChIInChI=1S/C22H25ClO3/c23-21-14-19(16-24)22(20(15-21)17-25)26-13-9-4-2-1-3-6-10-18-11-7-5-8-12-18/h5,7-8,11-12,14-17H,1-4,6,9-10,13H2
InChIKeyOKIZNKKSZLGWEK-UHFFFAOYSA-N
MW372.89 g/mol
LogP5.93
Rot. Bonds12

About 5-chloro-2-(8-phenyloctoxy)benzene-1,3-dicarbaldehyde

5-chloro-2-(8-phenyloctoxy)benzene-1,3-dicarbaldehyde (PubChem CID 19930257) has the molecular formula C22H25ClO3 and a molecular weight of 372.89 g/mol. Its IUPAC name is 5-chloro-2-(8-phenyloctoxy)benzene-1,3-dicarbaldehyde.

Molecular Properties

Compound Name5-chloro-2-(8-phenyloctoxy)benzene-1,3-dicarbaldehyde
PubChem CID19930257
Molecular FormulaC22H25ClO3
Molecular Weight372.89 g/mol
Exact Mass372.15
IUPAC Name5-chloro-2-(8-phenyloctoxy)benzene-1,3-dicarbaldehyde
SMILESO=Cc1cc(Cl)cc(C=O)c1OCCCCCCCCc1ccccc1
InChIInChI=1S/C22H25ClO3/c23-21-14-19(16-24)22(20(15-21)17-25)26-13-9-4-2-1-3-6-10-18-11-7-5-8-12-18/h5,7-8,11-12,14-17H,1-4,6,9-10,13H2
InChIKeyOKIZNKKSZLGWEK-UHFFFAOYSA-N
XLogP5.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.89
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

3,5-dichloro-2-(2-phenylethoxy)benzaldehyde
CID 18353665
5-methyl-2-[8-(4-methylphenyl)octoxy]benzene-1,3-dicarbaldehyde
CID 19930286
2-[8-(4-hydroxyphenyl)octoxy]-5-methylbenzene-1,3-dicarbaldehyde
CID 19930274
18-phenyloctadecyl formate
CID 173425595
5-bromo-3-methoxy-2-(3-phenylpropoxy)benzaldehyde
CID 20993049
3,5-dichloro-2-(phenylmethoxymethoxy)benzaldehyde
CID 102939681
N-[[5-chloro-3-[[3-(dimethylamino)propylamino]methyl]-2-(8-phenyloctoxy)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 19930261
5-chloro-3-methoxy-2-(2-phenoxyethoxy)benzaldehyde
CID 104665438
5-bromo-3-methyl-2-(2-phenylethoxy)benzaldehyde
CID 112620614
5-methyl-2-(2-phenylethoxy)-3-prop-2-enylbenzaldehyde
CID 54849840
1,4-dichloro-2-(4-phenylbutoxy)benzene
CID 114334883
3-ethoxy-2-(3-phenylpropoxy)benzaldehyde
CID 43366508

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(8-phenyloctoxy)benzene-1,3-dicarbaldehyde?
The IUPAC name of 5-chloro-2-(8-phenyloctoxy)benzene-1,3-dicarbaldehyde (CID 19930257) is 5-chloro-2-(8-phenyloctoxy)benzene-1,3-dicarbaldehyde.
What is the SMILES notation for 5-chloro-2-(8-phenyloctoxy)benzene-1,3-dicarbaldehyde?
The canonical SMILES for 5-chloro-2-(8-phenyloctoxy)benzene-1,3-dicarbaldehyde is O=Cc1cc(Cl)cc(C=O)c1OCCCCCCCCc1ccccc1.
What is the InChIKey of 5-chloro-2-(8-phenyloctoxy)benzene-1,3-dicarbaldehyde?
The InChIKey is OKIZNKKSZLGWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClO3/c23-21-14-19(16-24)22(20(15-21)17-25)26-13-9-4-2-1-3-6-10-18-11-7-5-8-12-18/h5,7-8,11-12,14-17H,1-4,6,9-10,13H2.
What are the key properties of 5-chloro-2-(8-phenyloctoxy)benzene-1,3-dicarbaldehyde?
5-chloro-2-(8-phenyloctoxy)benzene-1,3-dicarbaldehyde has a molecular weight of 372.89 g/mol, XLogP of 5.93, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(8-phenyloctoxy)benzene-1,3-dicarbaldehyde is sourced from PubChem (CID 19930257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).