7-amino-4-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]-2-oxo-[1]benzofuro[3,2-b]pyridine-3-carboxylic acid

C27H22N2O6 — CID 21462925

IUPAC7-amino-4-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]-2-oxo-[1]benzofuro[3,2-b]pyridine-3-carboxylic acid
SMILESCOc1ccc(-c2c(C(=O)O)c(=O)n(Cc3ccccc3OC)c3c2oc2cc(N)ccc23)cc1
InChIInChI=1S/C27H22N2O6/c1-33-18-10-7-15(8-11-18)22-23(27(31)32)26(30)29(14-16-5-3-4-6-20(16)34-2)24-19-12-9-17(28)13-21(19)35-25(22)24/h3-13H,14,28H2,1-2H3,(H,31,32)
InChIKeyWKICNJHLMCLEFW-UHFFFAOYSA-N
MW470.48 g/mol
LogP4.76
Rot. Bonds6

About 7-amino-4-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]-2-oxo-[1]benzofuro[3,2-b]pyridine-3-carboxylic acid

7-amino-4-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]-2-oxo-[1]benzofuro[3,2-b]pyridine-3-carboxylic acid (PubChem CID 21462925) has the molecular formula C27H22N2O6 and a molecular weight of 470.48 g/mol. Its IUPAC name is 7-amino-4-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]-2-oxo-[1]benzofuro[3,2-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name7-amino-4-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]-2-oxo-[1]benzofuro[3,2-b]pyridine-3-carboxylic acid
PubChem CID21462925
Molecular FormulaC27H22N2O6
Molecular Weight470.48 g/mol
Exact Mass470.15
IUPAC Name7-amino-4-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]-2-oxo-[1]benzofuro[3,2-b]pyridine-3-carboxylic acid
SMILESCOc1ccc(-c2c(C(=O)O)c(=O)n(Cc3ccccc3OC)c3c2oc2cc(N)ccc23)cc1
InChIInChI=1S/C27H22N2O6/c1-33-18-10-7-15(8-11-18)22-23(27(31)32)26(30)29(14-16-5-3-4-6-20(16)34-2)24-19-12-9-17(28)13-21(19)35-25(22)24/h3-13H,14,28H2,1-2H3,(H,31,32)
InChIKeyWKICNJHLMCLEFW-UHFFFAOYSA-N
XLogP4.76
TPSA116.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-amino-4-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]-2-oxo-[1]benzofuro[3,2-b]pyridine-3-carboxylic acid?
The IUPAC name of 7-amino-4-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]-2-oxo-[1]benzofuro[3,2-b]pyridine-3-carboxylic acid (CID 21462925) is 7-amino-4-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]-2-oxo-[1]benzofuro[3,2-b]pyridine-3-carboxylic acid.
What is the SMILES notation for 7-amino-4-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]-2-oxo-[1]benzofuro[3,2-b]pyridine-3-carboxylic acid?
The canonical SMILES for 7-amino-4-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]-2-oxo-[1]benzofuro[3,2-b]pyridine-3-carboxylic acid is COc1ccc(-c2c(C(=O)O)c(=O)n(Cc3ccccc3OC)c3c2oc2cc(N)ccc23)cc1.
What is the InChIKey of 7-amino-4-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]-2-oxo-[1]benzofuro[3,2-b]pyridine-3-carboxylic acid?
The InChIKey is WKICNJHLMCLEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O6/c1-33-18-10-7-15(8-11-18)22-23(27(31)32)26(30)29(14-16-5-3-4-6-20(16)34-2)24-19-12-9-17(28)13-21(19)35-25(22)24/h3-13H,14,28H2,1-2H3,(H,31,32).
What are the key properties of 7-amino-4-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]-2-oxo-[1]benzofuro[3,2-b]pyridine-3-carboxylic acid?
7-amino-4-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]-2-oxo-[1]benzofuro[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 470.48 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]-2-oxo-[1]benzofuro[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 21462925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).