3-[2-(3-chlorophenyl)ethynyl]-6-hydroxy-2-[4-[2-oxo-2-(propylamino)ethoxy]phenyl]-1-benzofuran-5-carboxylic acid

C28H22ClNO6 — CID 71734765

IUPAC3-[2-(3-chlorophenyl)ethynyl]-6-hydroxy-2-[4-[2-oxo-2-(propylamino)ethoxy]phenyl]-1-benzofuran-5-carboxylic acid
SMILESCCCNC(=O)COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C28H22ClNO6/c1-2-12-30-26(32)16-35-20-9-7-18(8-10-20)27-21(11-6-17-4-3-5-19(29)13-17)22-14-23(28(33)34)24(31)15-25(22)36-27/h3-5,7-10,13-15,31H,2,12,16H2,1H3,(H,30,32)(H,33,34)
InChIKeyZAKVHDWXAFAMTH-UHFFFAOYSA-N
MW503.94 g/mol
LogP5.46
Rot. Bonds7

About 3-[2-(3-chlorophenyl)ethynyl]-6-hydroxy-2-[4-[2-oxo-2-(propylamino)ethoxy]phenyl]-1-benzofuran-5-carboxylic acid

3-[2-(3-chlorophenyl)ethynyl]-6-hydroxy-2-[4-[2-oxo-2-(propylamino)ethoxy]phenyl]-1-benzofuran-5-carboxylic acid (PubChem CID 71734765) has the molecular formula C28H22ClNO6 and a molecular weight of 503.94 g/mol. Its IUPAC name is 3-[2-(3-chlorophenyl)ethynyl]-6-hydroxy-2-[4-[2-oxo-2-(propylamino)ethoxy]phenyl]-1-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name3-[2-(3-chlorophenyl)ethynyl]-6-hydroxy-2-[4-[2-oxo-2-(propylamino)ethoxy]phenyl]-1-benzofuran-5-carboxylic acid
PubChem CID71734765
Molecular FormulaC28H22ClNO6
Molecular Weight503.94 g/mol
Exact Mass503.11
IUPAC Name3-[2-(3-chlorophenyl)ethynyl]-6-hydroxy-2-[4-[2-oxo-2-(propylamino)ethoxy]phenyl]-1-benzofuran-5-carboxylic acid
SMILESCCCNC(=O)COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C28H22ClNO6/c1-2-12-30-26(32)16-35-20-9-7-18(8-10-20)27-21(11-6-17-4-3-5-19(29)13-17)22-14-23(28(33)34)24(31)15-25(22)36-27/h3-5,7-10,13-15,31H,2,12,16H2,1H3,(H,30,32)(H,33,34)
InChIKeyZAKVHDWXAFAMTH-UHFFFAOYSA-N
XLogP5.46
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.94
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-(3-chlorophenyl)ethynyl]-6-hydroxy-2-[4-[2-oxo-2-(propylamino)ethoxy]phenyl]-1-benzofuran-5-carboxylic acid with MolForge

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Related Compounds

6-hydroxy-2-[4-(2-oxopropoxy)phenyl]-3-(2-phenylethynyl)-1-benzofuran-5-carboxylic acid
CID 90244874
2-(3-chlorophenoxy)-N-propylacetamide
CID 47001598
2-(4-chlorophenoxy)-N-[2-(propylamino)ethyl]acetamide
CID 62658790
2-[[2-(4-phenylphenoxy)acetyl]amino]-N-propylacetamide
CID 9163146
2-methyl-4-[2-oxo-2-(propylamino)ethoxy]benzoic acid
CID 107671260
N-butyl-2-(3-chlorophenoxy)acetamide
CID 19168596
6-[2-(3-chlorophenyl)ethynyl]-2,2-dimethyl-7-[4-(trifluoromethoxy)phenyl]furo[3,2-g][1,3]benzodioxin-4-one
CID 71734922
2-(3-chlorophenoxy)-N-hexylacetamide
CID 19168602
2-(4-chlorophenoxy)-N-[2-(3-chlorophenyl)ethyl]acetamide
CID 1370971
2-[3-(2-chloro-6-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxy-N-propylacetamide
CID 7613115
2-(4-formylphenoxy)acetic acid;2-(4-formylphenoxy)-N-propylacetamide
CID 159419255
2-(3-iodophenoxy)-N-propylacetamide
CID 60626728

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chlorophenyl)ethynyl]-6-hydroxy-2-[4-[2-oxo-2-(propylamino)ethoxy]phenyl]-1-benzofuran-5-carboxylic acid?
The IUPAC name of 3-[2-(3-chlorophenyl)ethynyl]-6-hydroxy-2-[4-[2-oxo-2-(propylamino)ethoxy]phenyl]-1-benzofuran-5-carboxylic acid (CID 71734765) is 3-[2-(3-chlorophenyl)ethynyl]-6-hydroxy-2-[4-[2-oxo-2-(propylamino)ethoxy]phenyl]-1-benzofuran-5-carboxylic acid.
What is the SMILES notation for 3-[2-(3-chlorophenyl)ethynyl]-6-hydroxy-2-[4-[2-oxo-2-(propylamino)ethoxy]phenyl]-1-benzofuran-5-carboxylic acid?
The canonical SMILES for 3-[2-(3-chlorophenyl)ethynyl]-6-hydroxy-2-[4-[2-oxo-2-(propylamino)ethoxy]phenyl]-1-benzofuran-5-carboxylic acid is CCCNC(=O)COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2cccc(Cl)c2)cc1.
What is the InChIKey of 3-[2-(3-chlorophenyl)ethynyl]-6-hydroxy-2-[4-[2-oxo-2-(propylamino)ethoxy]phenyl]-1-benzofuran-5-carboxylic acid?
The InChIKey is ZAKVHDWXAFAMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClNO6/c1-2-12-30-26(32)16-35-20-9-7-18(8-10-20)27-21(11-6-17-4-3-5-19(29)13-17)22-14-23(28(33)34)24(31)15-25(22)36-27/h3-5,7-10,13-15,31H,2,12,16H2,1H3,(H,30,32)(H,33,34).
What are the key properties of 3-[2-(3-chlorophenyl)ethynyl]-6-hydroxy-2-[4-[2-oxo-2-(propylamino)ethoxy]phenyl]-1-benzofuran-5-carboxylic acid?
3-[2-(3-chlorophenyl)ethynyl]-6-hydroxy-2-[4-[2-oxo-2-(propylamino)ethoxy]phenyl]-1-benzofuran-5-carboxylic acid has a molecular weight of 503.94 g/mol, XLogP of 5.46, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chlorophenyl)ethynyl]-6-hydroxy-2-[4-[2-oxo-2-(propylamino)ethoxy]phenyl]-1-benzofuran-5-carboxylic acid is sourced from PubChem (CID 71734765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).