3-(2,6-dichlorophenyl)-2-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-enal

C20H14Cl2O2S — CID 73007166

IUPAC3-(2,6-dichlorophenyl)-2-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-enal
SMILESCOc1ccc(-c2cccs2)cc1C(C=O)=Cc1c(Cl)cccc1Cl
InChIInChI=1S/C20H14Cl2O2S/c1-24-19-8-7-13(20-6-3-9-25-20)10-15(19)14(12-23)11-16-17(21)4-2-5-18(16)22/h2-12H,1H3
InChIKeyQFFVXRZBUCAQFK-UHFFFAOYSA-N
MW389.30 g/mol
LogP6.47
Rot. Bonds5

About 3-(2,6-dichlorophenyl)-2-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-enal

3-(2,6-dichlorophenyl)-2-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-enal (PubChem CID 73007166) has the molecular formula C20H14Cl2O2S and a molecular weight of 389.30 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-2-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-enal.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-2-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-enal
PubChem CID73007166
Molecular FormulaC20H14Cl2O2S
Molecular Weight389.30 g/mol
Exact Mass388.01
IUPAC Name3-(2,6-dichlorophenyl)-2-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-enal
SMILESCOc1ccc(-c2cccs2)cc1C(C=O)=Cc1c(Cl)cccc1Cl
InChIInChI=1S/C20H14Cl2O2S/c1-24-19-8-7-13(20-6-3-9-25-20)10-15(19)14(12-23)11-16-17(21)4-2-5-18(16)22/h2-12H,1H3
InChIKeyQFFVXRZBUCAQFK-UHFFFAOYSA-N
XLogP6.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.30
LogP ≤ 56.47
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-(2,6-dichlorophenyl)-2-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-enal?
The IUPAC name of 3-(2,6-dichlorophenyl)-2-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-enal (CID 73007166) is 3-(2,6-dichlorophenyl)-2-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-enal.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-2-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-enal?
The canonical SMILES for 3-(2,6-dichlorophenyl)-2-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-enal is COc1ccc(-c2cccs2)cc1C(C=O)=Cc1c(Cl)cccc1Cl.
What is the InChIKey of 3-(2,6-dichlorophenyl)-2-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-enal?
The InChIKey is QFFVXRZBUCAQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2O2S/c1-24-19-8-7-13(20-6-3-9-25-20)10-15(19)14(12-23)11-16-17(21)4-2-5-18(16)22/h2-12H,1H3.
What are the key properties of 3-(2,6-dichlorophenyl)-2-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-enal?
3-(2,6-dichlorophenyl)-2-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-enal has a molecular weight of 389.30 g/mol, XLogP of 6.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-2-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-enal is sourced from PubChem (CID 73007166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).