4-[3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)-1-hydroxyprop-2-ynyl]benzoic acid

C22H18O5S — CID 18449301

IUPAC4-[3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)-1-hydroxyprop-2-ynyl]benzoic acid
SMILESCOc1cc(OC)c(-c2cccs2)cc1C#CC(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/h3-8,11-13,18,23H,1-2H3,(H,24,25)
InChIKeyKYNCJBCKAHFUEN-UHFFFAOYSA-N
MW394.45 g/mol
LogP4.22
Rot. Bonds5

About 4-[3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)-1-hydroxyprop-2-ynyl]benzoic acid

4-[3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)-1-hydroxyprop-2-ynyl]benzoic acid (PubChem CID 18449301) has the molecular formula C22H18O5S and a molecular weight of 394.45 g/mol. Its IUPAC name is 4-[3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)-1-hydroxyprop-2-ynyl]benzoic acid.

Molecular Properties

Compound Name4-[3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)-1-hydroxyprop-2-ynyl]benzoic acid
PubChem CID18449301
Molecular FormulaC22H18O5S
Molecular Weight394.45 g/mol
Exact Mass394.09
IUPAC Name4-[3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)-1-hydroxyprop-2-ynyl]benzoic acid
SMILESCOc1cc(OC)c(-c2cccs2)cc1C#CC(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/h3-8,11-13,18,23H,1-2H3,(H,24,25)
InChIKeyKYNCJBCKAHFUEN-UHFFFAOYSA-N
XLogP4.22
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)-1-hydroxyprop-2-ynyl]benzoic acid?
The IUPAC name of 4-[3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)-1-hydroxyprop-2-ynyl]benzoic acid (CID 18449301) is 4-[3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)-1-hydroxyprop-2-ynyl]benzoic acid.
What is the SMILES notation for 4-[3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)-1-hydroxyprop-2-ynyl]benzoic acid?
The canonical SMILES for 4-[3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)-1-hydroxyprop-2-ynyl]benzoic acid is COc1cc(OC)c(-c2cccs2)cc1C#CC(O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)-1-hydroxyprop-2-ynyl]benzoic acid?
The InChIKey is KYNCJBCKAHFUEN-UHFFFAOYSA-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/h3-8,11-13,18,23H,1-2H3,(H,24,25).
What are the key properties of 4-[3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)-1-hydroxyprop-2-ynyl]benzoic acid?
4-[3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)-1-hydroxyprop-2-ynyl]benzoic acid has a molecular weight of 394.45 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)-1-hydroxyprop-2-ynyl]benzoic acid is sourced from PubChem (CID 18449301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).