[5-[(2-carbonochloridoyl-1-benzofuran-5-yl)carbamoylamino]-1-benzofuran-2-yl]methyl hypochlorite

C19H12Cl2N2O5 — CID 89187918

IUPAC[5-[(2-carbonochloridoyl-1-benzofuran-5-yl)carbamoylamino]-1-benzofuran-2-yl]methyl hypochlorite
SMILESO=C(Nc1ccc2oc(COCl)cc2c1)Nc1ccc2oc(C(=O)Cl)cc2c1
InChIInChI=1S/C19H12Cl2N2O5/c20-18(24)17-8-11-6-13(2-4-16(11)28-17)23-19(25)22-12-1-3-15-10(5-12)7-14(27-15)9-26-21/h1-8H,9H2,(H2,22,23,25)
InChIKeyAKGKZGRVHMKIPL-UHFFFAOYSA-N
MW419.22 g/mol
LogP5.87
Rot. Bonds5

About [5-[(2-carbonochloridoyl-1-benzofuran-5-yl)carbamoylamino]-1-benzofuran-2-yl]methyl hypochlorite

[5-[(2-carbonochloridoyl-1-benzofuran-5-yl)carbamoylamino]-1-benzofuran-2-yl]methyl hypochlorite (PubChem CID 89187918) has the molecular formula C19H12Cl2N2O5 and a molecular weight of 419.22 g/mol. Its IUPAC name is [5-[(2-carbonochloridoyl-1-benzofuran-5-yl)carbamoylamino]-1-benzofuran-2-yl]methyl hypochlorite.

Molecular Properties

Compound Name[5-[(2-carbonochloridoyl-1-benzofuran-5-yl)carbamoylamino]-1-benzofuran-2-yl]methyl hypochlorite
PubChem CID89187918
Molecular FormulaC19H12Cl2N2O5
Molecular Weight419.22 g/mol
Exact Mass418.01
IUPAC Name[5-[(2-carbonochloridoyl-1-benzofuran-5-yl)carbamoylamino]-1-benzofuran-2-yl]methyl hypochlorite
SMILESO=C(Nc1ccc2oc(COCl)cc2c1)Nc1ccc2oc(C(=O)Cl)cc2c1
InChIInChI=1S/C19H12Cl2N2O5/c20-18(24)17-8-11-6-13(2-4-16(11)28-17)23-19(25)22-12-1-3-15-10(5-12)7-14(27-15)9-26-21/h1-8H,9H2,(H2,22,23,25)
InChIKeyAKGKZGRVHMKIPL-UHFFFAOYSA-N
XLogP5.87
TPSA93.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.22
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-carboxy-1-benzofuran-5-yl)carbamoylamino]-1-benzofuran-2-carboxylic acid
CID 71013533
5-[(2-chloroacetyl)amino]-1-benzofuran-2-carboxamide
CID 167837532
ethyl 5-acetamido-1-benzofuran-2-carboxylate
CID 155578691
1-(3-ethyl-1-methylpyrazol-5-yl)-3-[2-(hydroxymethyl)-1-benzofuran-5-yl]urea
CID 126818242
1-(4-hydroxyphenyl)-3-(2-oxochromen-6-yl)urea
CID 99832234
5-[(2-ethoxycyclopropanecarbonyl)amino]-1-benzofuran-2-carboxylic acid
CID 120690724
5-(4-methoxypentanoylamino)-1-benzofuran-2-carboxylic acid
CID 120690828
5-(5-methoxypentanoylamino)-1-benzofuran-2-carboxylic acid
CID 120690785
2-[ethyl-[3-[(2-methoxycarbonyl-1-benzofuran-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122076318
5-[(2-cyclopentyloxyacetyl)amino]-1-benzofuran-2-carboxylic acid
CID 120690697
5-chloro-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]-1-benzofuran-2-carboxamide
CID 46485499
5-(cyclobutanecarbonylamino)-1-benzofuran-2-carboxylic acid
CID 120690709

Frequently Asked Questions

What is the IUPAC name of [5-[(2-carbonochloridoyl-1-benzofuran-5-yl)carbamoylamino]-1-benzofuran-2-yl]methyl hypochlorite?
The IUPAC name of [5-[(2-carbonochloridoyl-1-benzofuran-5-yl)carbamoylamino]-1-benzofuran-2-yl]methyl hypochlorite (CID 89187918) is [5-[(2-carbonochloridoyl-1-benzofuran-5-yl)carbamoylamino]-1-benzofuran-2-yl]methyl hypochlorite.
What is the SMILES notation for [5-[(2-carbonochloridoyl-1-benzofuran-5-yl)carbamoylamino]-1-benzofuran-2-yl]methyl hypochlorite?
The canonical SMILES for [5-[(2-carbonochloridoyl-1-benzofuran-5-yl)carbamoylamino]-1-benzofuran-2-yl]methyl hypochlorite is O=C(Nc1ccc2oc(COCl)cc2c1)Nc1ccc2oc(C(=O)Cl)cc2c1.
What is the InChIKey of [5-[(2-carbonochloridoyl-1-benzofuran-5-yl)carbamoylamino]-1-benzofuran-2-yl]methyl hypochlorite?
The InChIKey is AKGKZGRVHMKIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2N2O5/c20-18(24)17-8-11-6-13(2-4-16(11)28-17)23-19(25)22-12-1-3-15-10(5-12)7-14(27-15)9-26-21/h1-8H,9H2,(H2,22,23,25).
What are the key properties of [5-[(2-carbonochloridoyl-1-benzofuran-5-yl)carbamoylamino]-1-benzofuran-2-yl]methyl hypochlorite?
[5-[(2-carbonochloridoyl-1-benzofuran-5-yl)carbamoylamino]-1-benzofuran-2-yl]methyl hypochlorite has a molecular weight of 419.22 g/mol, XLogP of 5.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-carbonochloridoyl-1-benzofuran-5-yl)carbamoylamino]-1-benzofuran-2-yl]methyl hypochlorite is sourced from PubChem (CID 89187918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).