4-[4-butyl-5-(4-formylphenyl)thiophen-2-yl]benzaldehyde

C22H20O2S — CID 141406317

IUPAC4-[4-butyl-5-(4-formylphenyl)thiophen-2-yl]benzaldehyde
SMILESCCCCc1cc(-c2ccc(C=O)cc2)sc1-c1ccc(C=O)cc1
InChIInChI=1S/C22H20O2S/c1-2-3-4-20-13-21(18-9-5-16(14-23)6-10-18)25-22(20)19-11-7-17(15-24)8-12-19/h5-15H,2-4H2,1H3
InChIKeyHVAFCBNDYQKJQY-UHFFFAOYSA-N
MW348.47 g/mol
LogP6.05
Rot. Bonds7

About 4-[4-butyl-5-(4-formylphenyl)thiophen-2-yl]benzaldehyde

4-[4-butyl-5-(4-formylphenyl)thiophen-2-yl]benzaldehyde (PubChem CID 141406317) has the molecular formula C22H20O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is 4-[4-butyl-5-(4-formylphenyl)thiophen-2-yl]benzaldehyde.

Molecular Properties

Compound Name4-[4-butyl-5-(4-formylphenyl)thiophen-2-yl]benzaldehyde
PubChem CID141406317
Molecular FormulaC22H20O2S
Molecular Weight348.47 g/mol
Exact Mass348.12
IUPAC Name4-[4-butyl-5-(4-formylphenyl)thiophen-2-yl]benzaldehyde
SMILESCCCCc1cc(-c2ccc(C=O)cc2)sc1-c1ccc(C=O)cc1
InChIInChI=1S/C22H20O2S/c1-2-3-4-20-13-21(18-9-5-16(14-23)6-10-18)25-22(20)19-11-7-17(15-24)8-12-19/h5-15H,2-4H2,1H3
InChIKeyHVAFCBNDYQKJQY-UHFFFAOYSA-N
XLogP6.05
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.47
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-hexyl-2-[5-[5-[4-hexyl-5-[4-hexyl-5-[5-[5-(4-hexyl-5-phenylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-phenylthiophene
CID 59515125
2-butylbenzaldehyde;terephthalaldehyde
CID 174801051
2-[5-(3-fluorophenyl)-4-hexylthiophen-2-yl]-5-[5-[5-(3-fluorophenyl)-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophene
CID 58090528
3-decyl-2-[5-[5-[3-decyl-5-(4-methylphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene;3-dodecyl-2-[5-[5-[3-dodecyl-5-(4-methylphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene;2-[5-[5-(5-methyl-3-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-(4-methylphenyl)-3-octylthiophene
CID 90958689
5-[5-(5-formylfuran-2-yl)-4-hexylthiophen-2-yl]furan-2-carbaldehyde
CID 132550017
4-[3-hexyl-5-[3-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]aniline
CID 142697064
5-[3-hexyl-5-[2-[4-hexyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]thiophene-2-carbaldehyde
CID 71613487
3-hexyl-5-phenyl-2-thiophen-2-ylthiophene
CID 132551010
2,3-dibutyl-1-benzothiophene-6-carbaldehyde
CID 134965901
4-(5-propyl-1,3,4-thiadiazol-2-yl)benzaldehyde
CID 58390902
CID 158832066
CID 158832066
4-hydroxy-3-pentylbenzaldehyde
CID 57447727

Frequently Asked Questions

What is the IUPAC name of 4-[4-butyl-5-(4-formylphenyl)thiophen-2-yl]benzaldehyde?
The IUPAC name of 4-[4-butyl-5-(4-formylphenyl)thiophen-2-yl]benzaldehyde (CID 141406317) is 4-[4-butyl-5-(4-formylphenyl)thiophen-2-yl]benzaldehyde.
What is the SMILES notation for 4-[4-butyl-5-(4-formylphenyl)thiophen-2-yl]benzaldehyde?
The canonical SMILES for 4-[4-butyl-5-(4-formylphenyl)thiophen-2-yl]benzaldehyde is CCCCc1cc(-c2ccc(C=O)cc2)sc1-c1ccc(C=O)cc1.
What is the InChIKey of 4-[4-butyl-5-(4-formylphenyl)thiophen-2-yl]benzaldehyde?
The InChIKey is HVAFCBNDYQKJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O2S/c1-2-3-4-20-13-21(18-9-5-16(14-23)6-10-18)25-22(20)19-11-7-17(15-24)8-12-19/h5-15H,2-4H2,1H3.
What are the key properties of 4-[4-butyl-5-(4-formylphenyl)thiophen-2-yl]benzaldehyde?
4-[4-butyl-5-(4-formylphenyl)thiophen-2-yl]benzaldehyde has a molecular weight of 348.47 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-butyl-5-(4-formylphenyl)thiophen-2-yl]benzaldehyde is sourced from PubChem (CID 141406317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).