5-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid

C24H19Cl2NO5 — CID 59219107

IUPAC5-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid
SMILESCOc1ccc(-c2cc3c(c(C(=O)O)c2)OCC3)cc1CNC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C24H19Cl2NO5/c1-31-21-5-2-13(15-9-14-6-7-32-22(14)19(10-15)24(29)30)8-16(21)12-27-23(28)18-4-3-17(25)11-20(18)26/h2-5,8-11H,6-7,12H2,1H3,(H,27,28)(H,29,30)
InChIKeyHTWOKBQZRMBXHY-UHFFFAOYSA-N
MW472.32 g/mol
LogP5.23
Rot. Bonds6

About 5-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid

5-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid (PubChem CID 59219107) has the molecular formula C24H19Cl2NO5 and a molecular weight of 472.32 g/mol. Its IUPAC name is 5-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid.

Molecular Properties

Compound Name5-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid
PubChem CID59219107
Molecular FormulaC24H19Cl2NO5
Molecular Weight472.32 g/mol
Exact Mass471.06
IUPAC Name5-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid
SMILESCOc1ccc(-c2cc3c(c(C(=O)O)c2)OCC3)cc1CNC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C24H19Cl2NO5/c1-31-21-5-2-13(15-9-14-6-7-32-22(14)19(10-15)24(29)30)8-16(21)12-27-23(28)18-4-3-17(25)11-20(18)26/h2-5,8-11H,6-7,12H2,1H3,(H,27,28)(H,29,30)
InChIKeyHTWOKBQZRMBXHY-UHFFFAOYSA-N
XLogP5.23
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.32
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid?
The IUPAC name of 5-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid (CID 59219107) is 5-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid.
What is the SMILES notation for 5-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid?
The canonical SMILES for 5-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid is COc1ccc(-c2cc3c(c(C(=O)O)c2)OCC3)cc1CNC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 5-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid?
The InChIKey is HTWOKBQZRMBXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2NO5/c1-31-21-5-2-13(15-9-14-6-7-32-22(14)19(10-15)24(29)30)8-16(21)12-27-23(28)18-4-3-17(25)11-20(18)26/h2-5,8-11H,6-7,12H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 5-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid?
5-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid has a molecular weight of 472.32 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid is sourced from PubChem (CID 59219107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).