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

C26H26O7S — CID 10128043

IUPAC4-[(E)-3-[2-methoxy-4-[2-(2-methoxyethoxy)ethoxy]-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid
SMILESCOCCOCCOc1cc(OC)c(/C=C/C(=O)c2ccc(C(=O)O)cc2)cc1-c1cccs1
InChIInChI=1S/C26H26O7S/c1-30-11-12-32-13-14-33-24-17-23(31-2)20(16-21(24)25-4-3-15-34-25)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+
InChIKeyZPKAVNGZGQPKTO-MDZDMXLPSA-N
MW482.55 g/mol
LogP5.06
Rot. Bonds13

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

4-[(E)-3-[2-methoxy-4-[2-(2-methoxyethoxy)ethoxy]-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid (PubChem CID 10128043) has the molecular formula C26H26O7S and a molecular weight of 482.55 g/mol. Its IUPAC name is 4-[(E)-3-[2-methoxy-4-[2-(2-methoxyethoxy)ethoxy]-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-[2-methoxy-4-[2-(2-methoxyethoxy)ethoxy]-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid
PubChem CID10128043
Molecular FormulaC26H26O7S
Molecular Weight482.55 g/mol
Exact Mass482.14
IUPAC Name4-[(E)-3-[2-methoxy-4-[2-(2-methoxyethoxy)ethoxy]-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid
SMILESCOCCOCCOc1cc(OC)c(/C=C/C(=O)c2ccc(C(=O)O)cc2)cc1-c1cccs1
InChIInChI=1S/C26H26O7S/c1-30-11-12-32-13-14-33-24-17-23(31-2)20(16-21(24)25-4-3-15-34-25)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+
InChIKeyZPKAVNGZGQPKTO-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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Related Compounds

4-[3-(3-Acetylthiophen-2-yl)phenyl]-5,7-dimethoxychromen-2-one
CID 6540239
4-[3-(5-benzo[b]thiophen-2-yl-2,4-dimethoxy-phenyl)-E-acryloyl]-benzoic acid
CID 9933150
4-([(5,5-Dimethyl-5,6-dihydro-8-(2-thienyl)-naphthalen-2-yl)carbonyl]oxy]-benzoic acid
CID 9953061
4-[(E)-3-[4-methoxy-2-(3-morpholin-4-ylpropoxy)-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid
CID 10196432
4-[(E)-3-[4-methoxy-2-(2-morpholin-4-ylethoxy)-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid
CID 10239518
4-{3E-[2,4-Dimethoxy-5-(5-methyl-thiophen-2-yl)-phenyl]-acryloyl}-benzoic acid
CID 10309804
[2-(3-Hydroxy-4-methoxy-phenyl)-thiophen-3-yl]-(3,4,5-trimethoxy-phenyl)-methanone
CID 10476103
4-[2-Acetyl-5-(thiophen-3-ylmethoxy)-phenoxy]-4-o-tolyl-butyric acid
CID 11796594
{4-[(E)-3-(5-Benzo[b]thiophen-2-yl-2,4-dimethoxy-phenyl)-acryloyl]-phenylsulfanyl}-acetic acid
CID 21041603
[4-Benzo[b]thiophen-2-yl-5-methoxy-2-((E)-3-oxo-3-phenyl-propenyl)-phenoxy]-acetic acid
CID 44284944
7-(2,6-Dimethylbenzyloxy)-4-(thiophen-3-yl)-2-naphthoic acid
CID 54581994
[3-(4-Methylphenoxy)-4-oxochromen-7-yl] thiophene-2-carboxylate
CID 992371

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[2-methoxy-4-[2-(2-methoxyethoxy)ethoxy]-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid?
The IUPAC name of 4-[(E)-3-[2-methoxy-4-[2-(2-methoxyethoxy)ethoxy]-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid (CID 10128043) is 4-[(E)-3-[2-methoxy-4-[2-(2-methoxyethoxy)ethoxy]-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid.
What is the SMILES notation for 4-[(E)-3-[2-methoxy-4-[2-(2-methoxyethoxy)ethoxy]-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid?
The canonical SMILES for 4-[(E)-3-[2-methoxy-4-[2-(2-methoxyethoxy)ethoxy]-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid is COCCOCCOc1cc(OC)c(/C=C/C(=O)c2ccc(C(=O)O)cc2)cc1-c1cccs1.
What is the InChIKey of 4-[(E)-3-[2-methoxy-4-[2-(2-methoxyethoxy)ethoxy]-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid?
The InChIKey is ZPKAVNGZGQPKTO-MDZDMXLPSA-N. The full InChI is InChI=1S/C26H26O7S/c1-30-11-12-32-13-14-33-24-17-23(31-2)20(16-21(24)25-4-3-15-34-25)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-[2-methoxy-4-[2-(2-methoxyethoxy)ethoxy]-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid?
4-[(E)-3-[2-methoxy-4-[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-[2-methoxy-4-[2-(2-methoxyethoxy)ethoxy]-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid is sourced from PubChem (CID 10128043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).