sodium 2-[[9-[(3,5-dichloro-4-pyridinyl)carbamoyl]-6-methoxydibenzofuran-2-yl]amino]-2-oxoacetate

C21H12Cl2N3NaO6 — CID 23686730

IUPACsodium 2-[[9-[(3,5-dichloro-4-pyridinyl)carbamoyl]-6-methoxydibenzofuran-2-yl]amino]-2-oxoacetate
SMILESCOc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2c1oc1ccc(NC(=O)C(=O)[O-])cc12.[Na+]
InChIInChI=1S/C21H13Cl2N3O6.Na/c1-31-15-5-3-10(19(27)26-17-12(22)7-24-8-13(17)23)16-11-6-9(25-20(28)21(29)30)2-4-14(11)32-18(15)16;/h2-8H,1H3,(H,25,28)(H,29,30)(H,24,26,27);/q;+1/p-1
InChIKeyYCDGJDZPJPWGEJ-UHFFFAOYSA-M
MW496.24 g/mol
LogP0.24
Rot. Bonds4

About sodium 2-[[9-[(3,5-dichloro-4-pyridinyl)carbamoyl]-6-methoxydibenzofuran-2-yl]amino]-2-oxoacetate

sodium 2-[[9-[(3,5-dichloro-4-pyridinyl)carbamoyl]-6-methoxydibenzofuran-2-yl]amino]-2-oxoacetate (PubChem CID 23686730) has the molecular formula C21H12Cl2N3NaO6 and a molecular weight of 496.24 g/mol. Its IUPAC name is sodium 2-[[9-[(3,5-dichloro-4-pyridinyl)carbamoyl]-6-methoxydibenzofuran-2-yl]amino]-2-oxoacetate.

Molecular Properties

Compound Namesodium 2-[[9-[(3,5-dichloro-4-pyridinyl)carbamoyl]-6-methoxydibenzofuran-2-yl]amino]-2-oxoacetate
PubChem CID23686730
Molecular FormulaC21H12Cl2N3NaO6
Molecular Weight496.24 g/mol
Exact Mass495.00
IUPAC Namesodium 2-[[9-[(3,5-dichloro-4-pyridinyl)carbamoyl]-6-methoxydibenzofuran-2-yl]amino]-2-oxoacetate
SMILESCOc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2c1oc1ccc(NC(=O)C(=O)[O-])cc12.[Na+]
InChIInChI=1S/C21H13Cl2N3O6.Na/c1-31-15-5-3-10(19(27)26-17-12(22)7-24-8-13(17)23)16-11-6-9(25-20(28)21(29)30)2-4-14(11)32-18(15)16;/h2-8H,1H3,(H,25,28)(H,29,30)(H,24,26,27);/q;+1/p-1
InChIKeyYCDGJDZPJPWGEJ-UHFFFAOYSA-M
XLogP0.24
TPSA133.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.24
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze sodium 2-[[9-[(3,5-dichloro-4-pyridinyl)carbamoyl]-6-methoxydibenzofuran-2-yl]amino]-2-oxoacetate with MolForge

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Related Compounds

8-(cyclopropanecarbonylamino)-N-(3,5-dichloro-4-pyridinyl)-4-methoxydibenzofuran-1-carboxamide
CID 11202218
N-(3,5-dichloro-4-pyridinyl)-8-(ethylsulfonylamino)-4-methoxydibenzofuran-1-carboxamide
CID 11202725
sodium 8-acetamido-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)dibenzofuran-1-carboxamide
CID 11364118
sodium;N-(3,5-dichloro-4-pyridinyl)-6-methoxy-[1]benzofuro[2,3-d]pyridazine-9-carboxamide;hydride
CID 172996861
ethyl N-[9-[(3,5-dichloro-4-pyridinyl)carbamoyl]-6-methoxydibenzofuran-2-yl]methanimidate
CID 58867875
N-(3,5-dichloro-4-pyridinyl)-7-methoxy-1-benzofuran-4-carboxamide
CID 22734346
N-(3-chloro-5-methyl-4-pyridinyl)-4-(difluoromethoxy)-8-methyldibenzofuran-1-carboxamide
CID 143227101
7-amino-N-(3,5-dichloro-4-pyridinyl)-1-methoxydibenzofuran-4-carboxamide
CID 141311762
N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)-8-(4-methylpiperazin-1-yl)sulfonyldibenzofuran-1-carboxamide
CID 11678716
N-(3,5-dichloro-4-pyridinyl)-7-methoxy-3-phenyl-1-benzofuran-4-carboxamide
CID 22733967
N-(3,5-dichloro-4-pyridinyl)-4-(2-methylpropoxy)dibenzofuran-1-carboxamide
CID 69282533
N-(3,5-dichloro-4-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide
CID 22734457

Frequently Asked Questions

What is the IUPAC name of sodium 2-[[9-[(3,5-dichloro-4-pyridinyl)carbamoyl]-6-methoxydibenzofuran-2-yl]amino]-2-oxoacetate?
The IUPAC name of sodium 2-[[9-[(3,5-dichloro-4-pyridinyl)carbamoyl]-6-methoxydibenzofuran-2-yl]amino]-2-oxoacetate (CID 23686730) is sodium 2-[[9-[(3,5-dichloro-4-pyridinyl)carbamoyl]-6-methoxydibenzofuran-2-yl]amino]-2-oxoacetate.
What is the SMILES notation for sodium 2-[[9-[(3,5-dichloro-4-pyridinyl)carbamoyl]-6-methoxydibenzofuran-2-yl]amino]-2-oxoacetate?
The canonical SMILES for sodium 2-[[9-[(3,5-dichloro-4-pyridinyl)carbamoyl]-6-methoxydibenzofuran-2-yl]amino]-2-oxoacetate is COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2c1oc1ccc(NC(=O)C(=O)[O-])cc12.[Na+].
What is the InChIKey of sodium 2-[[9-[(3,5-dichloro-4-pyridinyl)carbamoyl]-6-methoxydibenzofuran-2-yl]amino]-2-oxoacetate?
The InChIKey is YCDGJDZPJPWGEJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H13Cl2N3O6.Na/c1-31-15-5-3-10(19(27)26-17-12(22)7-24-8-13(17)23)16-11-6-9(25-20(28)21(29)30)2-4-14(11)32-18(15)16;/h2-8H,1H3,(H,25,28)(H,29,30)(H,24,26,27);/q;+1/p-1.
What are the key properties of sodium 2-[[9-[(3,5-dichloro-4-pyridinyl)carbamoyl]-6-methoxydibenzofuran-2-yl]amino]-2-oxoacetate?
sodium 2-[[9-[(3,5-dichloro-4-pyridinyl)carbamoyl]-6-methoxydibenzofuran-2-yl]amino]-2-oxoacetate has a molecular weight of 496.24 g/mol, XLogP of 0.24, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[9-[(3,5-dichloro-4-pyridinyl)carbamoyl]-6-methoxydibenzofuran-2-yl]amino]-2-oxoacetate is sourced from PubChem (CID 23686730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).