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

C25H24O7S — CID 10195432

IUPAC4-[(E)-3-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-methoxy-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid
SMILESCOc1cc(OCC(CO)CO)c(-c2cccs2)cc1/C=C/C(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H24O7S/c1-31-22-12-23(32-15-16(13-26)14-27)20(24-3-2-10-33-24)11-19(22)8-9-21(28)17-4-6-18(7-5-17)25(29)30/h2-12,16,26-27H,13-15H2,1H3,(H,29,30)/b9-8+
InChIKeySVNVTGJFWCUDHN-CMDGGOBGSA-N
MW468.53 g/mol
LogP4.00
Rot. Bonds11

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

4-[(E)-3-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-methoxy-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid (PubChem CID 10195432) has the molecular formula C25H24O7S and a molecular weight of 468.53 g/mol. Its IUPAC name is 4-[(E)-3-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-methoxy-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-methoxy-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid
PubChem CID10195432
Molecular FormulaC25H24O7S
Molecular Weight468.53 g/mol
Exact Mass468.12
IUPAC Name4-[(E)-3-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-methoxy-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid
SMILESCOc1cc(OCC(CO)CO)c(-c2cccs2)cc1/C=C/C(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H24O7S/c1-31-22-12-23(32-15-16(13-26)14-27)20(24-3-2-10-33-24)11-19(22)8-9-21(28)17-4-6-18(7-5-17)25(29)30/h2-12,16,26-27H,13-15H2,1H3,(H,29,30)/b9-8+
InChIKeySVNVTGJFWCUDHN-CMDGGOBGSA-N
XLogP4.00
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-methoxy-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid?
The IUPAC name of 4-[(E)-3-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-methoxy-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid (CID 10195432) is 4-[(E)-3-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-methoxy-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid.
What is the SMILES notation for 4-[(E)-3-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-methoxy-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid?
The canonical SMILES for 4-[(E)-3-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-methoxy-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid is COc1cc(OCC(CO)CO)c(-c2cccs2)cc1/C=C/C(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(E)-3-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-methoxy-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid?
The InChIKey is SVNVTGJFWCUDHN-CMDGGOBGSA-N. The full InChI is InChI=1S/C25H24O7S/c1-31-22-12-23(32-15-16(13-26)14-27)20(24-3-2-10-33-24)11-19(22)8-9-21(28)17-4-6-18(7-5-17)25(29)30/h2-12,16,26-27H,13-15H2,1H3,(H,29,30)/b9-8+.
What are the key properties of 4-[(E)-3-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-methoxy-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid?
4-[(E)-3-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-methoxy-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid has a molecular weight of 468.53 g/mol, XLogP of 4.00, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-methoxy-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid is sourced from PubChem (CID 10195432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).