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

C26H26O7S — CID 10288877

IUPAC4-[(E)-3-[4-methoxy-2-[2-(2-methoxyethoxy)ethoxy]-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid
SMILESCOCCOCCOc1cc(OC)c(-c2cccs2)cc1/C=C/C(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C26H26O7S/c1-30-11-12-32-13-14-33-23-17-24(31-2)21(25-4-3-15-34-25)16-20(23)9-10-22(27)18-5-7-19(8-6-18)26(28)29/h3-10,15-17H,11-14H2,1-2H3,(H,28,29)/b10-9+
InChIKeyHUTPYNAKUZRRRO-MDZDMXLPSA-N
MW482.55 g/mol
LogP5.06
Rot. Bonds13

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

4-[(E)-3-[4-methoxy-2-[2-(2-methoxyethoxy)ethoxy]-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid (PubChem CID 10288877) has the molecular formula C26H26O7S and a molecular weight of 482.55 g/mol. Its IUPAC name is 4-[(E)-3-[4-methoxy-2-[2-(2-methoxyethoxy)ethoxy]-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-[4-methoxy-2-[2-(2-methoxyethoxy)ethoxy]-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid
PubChem CID10288877
Molecular FormulaC26H26O7S
Molecular Weight482.55 g/mol
Exact Mass482.14
IUPAC Name4-[(E)-3-[4-methoxy-2-[2-(2-methoxyethoxy)ethoxy]-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid
SMILESCOCCOCCOc1cc(OC)c(-c2cccs2)cc1/C=C/C(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C26H26O7S/c1-30-11-12-32-13-14-33-23-17-24(31-2)21(25-4-3-15-34-25)16-20(23)9-10-22(27)18-5-7-19(8-6-18)26(28)29/h3-10,15-17H,11-14H2,1-2H3,(H,28,29)/b10-9+
InChIKeyHUTPYNAKUZRRRO-MDZDMXLPSA-N
XLogP5.06
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.55
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[4-methoxy-2-[2-(2-methoxyethoxy)ethoxy]-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid?
The IUPAC name of 4-[(E)-3-[4-methoxy-2-[2-(2-methoxyethoxy)ethoxy]-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid (CID 10288877) is 4-[(E)-3-[4-methoxy-2-[2-(2-methoxyethoxy)ethoxy]-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid.
What is the SMILES notation for 4-[(E)-3-[4-methoxy-2-[2-(2-methoxyethoxy)ethoxy]-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid?
The canonical SMILES for 4-[(E)-3-[4-methoxy-2-[2-(2-methoxyethoxy)ethoxy]-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid is COCCOCCOc1cc(OC)c(-c2cccs2)cc1/C=C/C(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(E)-3-[4-methoxy-2-[2-(2-methoxyethoxy)ethoxy]-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid?
The InChIKey is HUTPYNAKUZRRRO-MDZDMXLPSA-N. The full InChI is InChI=1S/C26H26O7S/c1-30-11-12-32-13-14-33-23-17-24(31-2)21(25-4-3-15-34-25)16-20(23)9-10-22(27)18-5-7-19(8-6-18)26(28)29/h3-10,15-17H,11-14H2,1-2H3,(H,28,29)/b10-9+.
What are the key properties of 4-[(E)-3-[4-methoxy-2-[2-(2-methoxyethoxy)ethoxy]-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid?
4-[(E)-3-[4-methoxy-2-[2-(2-methoxyethoxy)ethoxy]-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid has a molecular weight of 482.55 g/mol, XLogP of 5.06, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[4-methoxy-2-[2-(2-methoxyethoxy)ethoxy]-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid is sourced from PubChem (CID 10288877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).