4-[(E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]benzoic acid

C22H18O5S — CID 10309595

IUPAC4-[(E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]benzoic acid
SMILESCOc1cc(OC)c(-c2cccs2)cc1/C=C/C(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H18O5S/c1-26-19-13-20(27-2)17(21-4-3-11-28-21)12-16(19)9-10-18(23)14-5-7-15(8-6-14)22(24)25/h3-13H,1-2H3,(H,24,25)/b10-9+
InChIKeyYOSXFHPLAAXVLN-MDZDMXLPSA-N
MW394.45 g/mol
LogP5.03
Rot. Bonds7

About 4-[(E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]benzoic acid

4-[(E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]benzoic acid (PubChem CID 10309595) has the molecular formula C22H18O5S and a molecular weight of 394.45 g/mol. Its IUPAC name is 4-[(E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]benzoic acid
PubChem CID10309595
Molecular FormulaC22H18O5S
Molecular Weight394.45 g/mol
Exact Mass394.09
IUPAC Name4-[(E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]benzoic acid
SMILESCOc1cc(OC)c(-c2cccs2)cc1/C=C/C(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H18O5S/c1-26-19-13-20(27-2)17(21-4-3-11-28-21)12-16(19)9-10-18(23)14-5-7-15(8-6-14)22(24)25/h3-13H,1-2H3,(H,24,25)/b10-9+
InChIKeyYOSXFHPLAAXVLN-MDZDMXLPSA-N
XLogP5.03
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.45
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]benzoic acid?
The IUPAC name of 4-[(E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]benzoic acid (CID 10309595) is 4-[(E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]benzoic acid.
What is the SMILES notation for 4-[(E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]benzoic acid?
The canonical SMILES for 4-[(E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]benzoic acid is COc1cc(OC)c(-c2cccs2)cc1/C=C/C(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]benzoic acid?
The InChIKey is YOSXFHPLAAXVLN-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H18O5S/c1-26-19-13-20(27-2)17(21-4-3-11-28-21)12-16(19)9-10-18(23)14-5-7-15(8-6-14)22(24)25/h3-13H,1-2H3,(H,24,25)/b10-9+.
What are the key properties of 4-[(E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]benzoic acid?
4-[(E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]benzoic acid has a molecular weight of 394.45 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]benzoic acid is sourced from PubChem (CID 10309595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).