2-(2-methoxy-5-thiophen-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enal

C21H15F3O2S — CID 73038528

IUPAC2-(2-methoxy-5-thiophen-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enal
SMILESCOc1ccc(-c2cccs2)cc1C(C=O)=Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H15F3O2S/c1-26-19-9-6-15(20-3-2-10-27-20)12-18(19)16(13-25)11-14-4-7-17(8-5-14)21(22,23)24/h2-13H,1H3
InChIKeyWVRVLUBIIFDNKH-UHFFFAOYSA-N
MW388.41 g/mol
LogP6.18
Rot. Bonds5

About 2-(2-methoxy-5-thiophen-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enal

2-(2-methoxy-5-thiophen-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enal (PubChem CID 73038528) has the molecular formula C21H15F3O2S and a molecular weight of 388.41 g/mol. Its IUPAC name is 2-(2-methoxy-5-thiophen-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enal.

Molecular Properties

Compound Name2-(2-methoxy-5-thiophen-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enal
PubChem CID73038528
Molecular FormulaC21H15F3O2S
Molecular Weight388.41 g/mol
Exact Mass388.07
IUPAC Name2-(2-methoxy-5-thiophen-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enal
SMILESCOc1ccc(-c2cccs2)cc1C(C=O)=Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H15F3O2S/c1-26-19-9-6-15(20-3-2-10-27-20)12-18(19)16(13-25)11-14-4-7-17(8-5-14)21(22,23)24/h2-13H,1H3
InChIKeyWVRVLUBIIFDNKH-UHFFFAOYSA-N
XLogP6.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.41
LogP ≤ 56.18
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 2-(2-methoxy-5-thiophen-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enal?
The IUPAC name of 2-(2-methoxy-5-thiophen-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enal (CID 73038528) is 2-(2-methoxy-5-thiophen-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enal.
What is the SMILES notation for 2-(2-methoxy-5-thiophen-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enal?
The canonical SMILES for 2-(2-methoxy-5-thiophen-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enal is COc1ccc(-c2cccs2)cc1C(C=O)=Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-(2-methoxy-5-thiophen-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enal?
The InChIKey is WVRVLUBIIFDNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3O2S/c1-26-19-9-6-15(20-3-2-10-27-20)12-18(19)16(13-25)11-14-4-7-17(8-5-14)21(22,23)24/h2-13H,1H3.
What are the key properties of 2-(2-methoxy-5-thiophen-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enal?
2-(2-methoxy-5-thiophen-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enal has a molecular weight of 388.41 g/mol, XLogP of 6.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-5-thiophen-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enal is sourced from PubChem (CID 73038528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).