5-(2,4-dibutoxyphenyl)thiophene-2-carbaldehyde

C19H24O3S — CID 86726979

IUPAC5-(2,4-dibutoxyphenyl)thiophene-2-carbaldehyde
SMILESCCCCOc1ccc(-c2ccc(C=O)s2)c(OCCCC)c1
InChIInChI=1S/C19H24O3S/c1-3-5-11-21-15-7-9-17(18(13-15)22-12-6-4-2)19-10-8-16(14-20)23-19/h7-10,13-14H,3-6,11-12H2,1-2H3
InChIKeyWCKXWKKGIATFIE-UHFFFAOYSA-N
MW332.47 g/mol
LogP5.59
Rot. Bonds10

About 5-(2,4-dibutoxyphenyl)thiophene-2-carbaldehyde

5-(2,4-dibutoxyphenyl)thiophene-2-carbaldehyde (PubChem CID 86726979) has the molecular formula C19H24O3S and a molecular weight of 332.47 g/mol. Its IUPAC name is 5-(2,4-dibutoxyphenyl)thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-(2,4-dibutoxyphenyl)thiophene-2-carbaldehyde
PubChem CID86726979
Molecular FormulaC19H24O3S
Molecular Weight332.47 g/mol
Exact Mass332.14
IUPAC Name5-(2,4-dibutoxyphenyl)thiophene-2-carbaldehyde
SMILESCCCCOc1ccc(-c2ccc(C=O)s2)c(OCCCC)c1
InChIInChI=1S/C19H24O3S/c1-3-5-11-21-15-7-9-17(18(13-15)22-12-6-4-2)19-10-8-16(14-20)23-19/h7-10,13-14H,3-6,11-12H2,1-2H3
InChIKeyWCKXWKKGIATFIE-UHFFFAOYSA-N
XLogP5.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.47
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dibutoxyphenyl)thiophene-2-carbaldehyde?
The IUPAC name of 5-(2,4-dibutoxyphenyl)thiophene-2-carbaldehyde (CID 86726979) is 5-(2,4-dibutoxyphenyl)thiophene-2-carbaldehyde.
What is the SMILES notation for 5-(2,4-dibutoxyphenyl)thiophene-2-carbaldehyde?
The canonical SMILES for 5-(2,4-dibutoxyphenyl)thiophene-2-carbaldehyde is CCCCOc1ccc(-c2ccc(C=O)s2)c(OCCCC)c1.
What is the InChIKey of 5-(2,4-dibutoxyphenyl)thiophene-2-carbaldehyde?
The InChIKey is WCKXWKKGIATFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O3S/c1-3-5-11-21-15-7-9-17(18(13-15)22-12-6-4-2)19-10-8-16(14-20)23-19/h7-10,13-14H,3-6,11-12H2,1-2H3.
What are the key properties of 5-(2,4-dibutoxyphenyl)thiophene-2-carbaldehyde?
5-(2,4-dibutoxyphenyl)thiophene-2-carbaldehyde has a molecular weight of 332.47 g/mol, XLogP of 5.59, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dibutoxyphenyl)thiophene-2-carbaldehyde is sourced from PubChem (CID 86726979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).