3-(4-fluorophenyl)-2-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-enal

C20H15FO2S — CID 73040658

IUPAC3-(4-fluorophenyl)-2-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-enal
SMILESCOc1ccc(-c2cccs2)cc1C(C=O)=Cc1ccc(F)cc1
InChIInChI=1S/C20H15FO2S/c1-23-19-9-6-15(20-3-2-10-24-20)12-18(19)16(13-22)11-14-4-7-17(21)8-5-14/h2-13H,1H3
InChIKeyAAJCQAZFGUNOSI-UHFFFAOYSA-N
MW338.40 g/mol
LogP5.30
Rot. Bonds5

About 3-(4-fluorophenyl)-2-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-enal

3-(4-fluorophenyl)-2-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-enal (PubChem CID 73040658) has the molecular formula C20H15FO2S and a molecular weight of 338.40 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-enal.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-enal
PubChem CID73040658
Molecular FormulaC20H15FO2S
Molecular Weight338.40 g/mol
Exact Mass338.08
IUPAC Name3-(4-fluorophenyl)-2-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-enal
SMILESCOc1ccc(-c2cccs2)cc1C(C=O)=Cc1ccc(F)cc1
InChIInChI=1S/C20H15FO2S/c1-23-19-9-6-15(20-3-2-10-24-20)12-18(19)16(13-22)11-14-4-7-17(21)8-5-14/h2-13H,1H3
InChIKeyAAJCQAZFGUNOSI-UHFFFAOYSA-N
XLogP5.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.40
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-enal?
The IUPAC name of 3-(4-fluorophenyl)-2-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-enal (CID 73040658) is 3-(4-fluorophenyl)-2-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-enal.
What is the SMILES notation for 3-(4-fluorophenyl)-2-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-enal?
The canonical SMILES for 3-(4-fluorophenyl)-2-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-enal is COc1ccc(-c2cccs2)cc1C(C=O)=Cc1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-2-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-enal?
The InChIKey is AAJCQAZFGUNOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FO2S/c1-23-19-9-6-15(20-3-2-10-24-20)12-18(19)16(13-22)11-14-4-7-17(21)8-5-14/h2-13H,1H3.
What are the key properties of 3-(4-fluorophenyl)-2-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-enal?
3-(4-fluorophenyl)-2-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-enal has a molecular weight of 338.40 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-enal is sourced from PubChem (CID 73040658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).