[4-(2-oxochromen-3-yl)phenyl]arsonic acid

C15H11AsO5 — CID 154199861

IUPAC[4-(2-oxochromen-3-yl)phenyl]arsonic acid
SMILESO=c1oc2ccccc2cc1-c1ccc([As](=O)(O)O)cc1
InChIInChI=1S/C15H11AsO5/c17-15-13(9-11-3-1-2-4-14(11)21-15)10-5-7-12(8-6-10)16(18,19)20/h1-9H,(H2,18,19,20)
InChIKeyJTOCIQRCLNPKMQ-UHFFFAOYSA-N
MW346.17 g/mol
LogP1.02
Rot. Bonds2

About [4-(2-oxochromen-3-yl)phenyl]arsonic acid

[4-(2-oxochromen-3-yl)phenyl]arsonic acid (PubChem CID 154199861) has the molecular formula C15H11AsO5 and a molecular weight of 346.17 g/mol. Its IUPAC name is [4-(2-oxochromen-3-yl)phenyl]arsonic acid.

Molecular Properties

Compound Name[4-(2-oxochromen-3-yl)phenyl]arsonic acid
PubChem CID154199861
Molecular FormulaC15H11AsO5
Molecular Weight346.17 g/mol
Exact Mass345.98
IUPAC Name[4-(2-oxochromen-3-yl)phenyl]arsonic acid
SMILESO=c1oc2ccccc2cc1-c1ccc([As](=O)(O)O)cc1
InChIInChI=1S/C15H11AsO5/c17-15-13(9-11-3-1-2-4-14(11)21-15)10-5-7-12(8-6-10)16(18,19)20/h1-9H,(H2,18,19,20)
InChIKeyJTOCIQRCLNPKMQ-UHFFFAOYSA-N
XLogP1.02
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.17
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 141206894
4-(2-oxochromen-3-yl)benzoate
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CID 819892
3-[4-[4-[2,6-bis(2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(2-oxochromen-3-yl)-2-pyridinyl]chromen-2-one
CID 155815853
4-(2-oxochromen-3-yl)-N-(2,4,5-trichlorophenyl)benzamide
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4-(2-oxochromen-3-yl)-N-(2,4,6-trimethylphenyl)benzamide
CID 3893067
N-(2-chloro-4-iodophenyl)-4-(2-oxochromen-3-yl)benzamide
CID 3978077
4-(2-oxochromen-3-yl)-N-[2-(trifluoromethyl)phenyl]benzamide
CID 4243574
N-(2-methoxyphenyl)-4-(2-oxochromen-3-yl)benzamide
CID 2958481
methyl (2S)-2-[4-(2-oxochromen-3-yl)phenoxy]propanoate
CID 42155073
3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)chromen-2-one
CID 14978368
4-(2-oxochromen-3-yl)-N-(1,3-thiazol-2-yl)benzamide
CID 942201

Frequently Asked Questions

What is the IUPAC name of [4-(2-oxochromen-3-yl)phenyl]arsonic acid?
The IUPAC name of [4-(2-oxochromen-3-yl)phenyl]arsonic acid (CID 154199861) is [4-(2-oxochromen-3-yl)phenyl]arsonic acid.
What is the SMILES notation for [4-(2-oxochromen-3-yl)phenyl]arsonic acid?
The canonical SMILES for [4-(2-oxochromen-3-yl)phenyl]arsonic acid is O=c1oc2ccccc2cc1-c1ccc([As](=O)(O)O)cc1.
What is the InChIKey of [4-(2-oxochromen-3-yl)phenyl]arsonic acid?
The InChIKey is JTOCIQRCLNPKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11AsO5/c17-15-13(9-11-3-1-2-4-14(11)21-15)10-5-7-12(8-6-10)16(18,19)20/h1-9H,(H2,18,19,20).
What are the key properties of [4-(2-oxochromen-3-yl)phenyl]arsonic acid?
[4-(2-oxochromen-3-yl)phenyl]arsonic acid has a molecular weight of 346.17 g/mol, XLogP of 1.02, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-oxochromen-3-yl)phenyl]arsonic acid is sourced from PubChem (CID 154199861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).