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

C21H16O4S — CID 10150282

IUPAC4-[(E)-3-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]benzoic acid
SMILESCOc1ccc(-c2cccs2)cc1/C=C/C(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H16O4S/c1-25-19-11-9-17(20-3-2-12-26-20)13-16(19)8-10-18(22)14-4-6-15(7-5-14)21(23)24/h2-13H,1H3,(H,23,24)/b10-8+
InChIKeyPEJUBFZKPIPGRC-CSKARUKUSA-N
MW364.42 g/mol
LogP5.02
Rot. Bonds6

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

4-[(E)-3-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]benzoic acid (PubChem CID 10150282) has the molecular formula C21H16O4S and a molecular weight of 364.42 g/mol. Its IUPAC name is 4-[(E)-3-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]benzoic acid
PubChem CID10150282
Molecular FormulaC21H16O4S
Molecular Weight364.42 g/mol
Exact Mass364.08
IUPAC Name4-[(E)-3-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]benzoic acid
SMILESCOc1ccc(-c2cccs2)cc1/C=C/C(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H16O4S/c1-25-19-11-9-17(20-3-2-12-26-20)13-16(19)8-10-18(22)14-4-6-15(7-5-14)21(23)24/h2-13H,1H3,(H,23,24)/b10-8+
InChIKeyPEJUBFZKPIPGRC-CSKARUKUSA-N
XLogP5.02
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.42
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]benzoic acid?
The IUPAC name of 4-[(E)-3-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]benzoic acid (CID 10150282) is 4-[(E)-3-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]benzoic acid.
What is the SMILES notation for 4-[(E)-3-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]benzoic acid?
The canonical SMILES for 4-[(E)-3-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]benzoic acid is COc1ccc(-c2cccs2)cc1/C=C/C(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(E)-3-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]benzoic acid?
The InChIKey is PEJUBFZKPIPGRC-CSKARUKUSA-N. The full InChI is InChI=1S/C21H16O4S/c1-25-19-11-9-17(20-3-2-12-26-20)13-16(19)8-10-18(22)14-4-6-15(7-5-14)21(23)24/h2-13H,1H3,(H,23,24)/b10-8+.
What are the key properties of 4-[(E)-3-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]benzoic acid?
4-[(E)-3-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]benzoic acid has a molecular weight of 364.42 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]benzoic acid is sourced from PubChem (CID 10150282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).