hydroxy-[2-(5-hydroxy-1-benzofuran-3-yl)-3-(naphthalen-2-ylamino)-3-oxopropyl]-oxophosphanium

C21H17NO5P+ — CID 66851788

IUPAChydroxy-[2-(5-hydroxy-1-benzofuran-3-yl)-3-(naphthalen-2-ylamino)-3-oxopropyl]-oxophosphanium
SMILESO=C(Nc1ccc2ccccc2c1)C(C[P+](=O)O)c1coc2ccc(O)cc12
InChIInChI=1S/C21H16NO5P/c23-16-7-8-20-17(10-16)18(11-27-20)19(12-28(25)26)21(24)22-15-6-5-13-3-1-2-4-14(13)9-15/h1-11,19H,12H2,(H2-,22,23,24,25,26)/p+1
InChIKeyCAPZJSKTLHTKKN-UHFFFAOYSA-O
MW394.34 g/mol
LogP4.75
Rot. Bonds5

About hydroxy-[2-(5-hydroxy-1-benzofuran-3-yl)-3-(naphthalen-2-ylamino)-3-oxopropyl]-oxophosphanium

hydroxy-[2-(5-hydroxy-1-benzofuran-3-yl)-3-(naphthalen-2-ylamino)-3-oxopropyl]-oxophosphanium (PubChem CID 66851788) has the molecular formula C21H17NO5P+ and a molecular weight of 394.34 g/mol. Its IUPAC name is hydroxy-[2-(5-hydroxy-1-benzofuran-3-yl)-3-(naphthalen-2-ylamino)-3-oxopropyl]-oxophosphanium.

Molecular Properties

Compound Namehydroxy-[2-(5-hydroxy-1-benzofuran-3-yl)-3-(naphthalen-2-ylamino)-3-oxopropyl]-oxophosphanium
PubChem CID66851788
Molecular FormulaC21H17NO5P+
Molecular Weight394.34 g/mol
Exact Mass394.08
IUPAC Namehydroxy-[2-(5-hydroxy-1-benzofuran-3-yl)-3-(naphthalen-2-ylamino)-3-oxopropyl]-oxophosphanium
SMILESO=C(Nc1ccc2ccccc2c1)C(C[P+](=O)O)c1coc2ccc(O)cc12
InChIInChI=1S/C21H16NO5P/c23-16-7-8-20-17(10-16)18(11-27-20)19(12-28(25)26)21(24)22-15-6-5-13-3-1-2-4-14(13)9-15/h1-11,19H,12H2,(H2-,22,23,24,25,26)/p+1
InChIKeyCAPZJSKTLHTKKN-UHFFFAOYSA-O
XLogP4.75
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.34
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hydroxy-[2-(5-hydroxy-1-benzofuran-3-yl)-3-(naphthalen-2-ylamino)-3-oxopropyl]-oxophosphanium?
The IUPAC name of hydroxy-[2-(5-hydroxy-1-benzofuran-3-yl)-3-(naphthalen-2-ylamino)-3-oxopropyl]-oxophosphanium (CID 66851788) is hydroxy-[2-(5-hydroxy-1-benzofuran-3-yl)-3-(naphthalen-2-ylamino)-3-oxopropyl]-oxophosphanium.
What is the SMILES notation for hydroxy-[2-(5-hydroxy-1-benzofuran-3-yl)-3-(naphthalen-2-ylamino)-3-oxopropyl]-oxophosphanium?
The canonical SMILES for hydroxy-[2-(5-hydroxy-1-benzofuran-3-yl)-3-(naphthalen-2-ylamino)-3-oxopropyl]-oxophosphanium is O=C(Nc1ccc2ccccc2c1)C(C[P+](=O)O)c1coc2ccc(O)cc12.
What is the InChIKey of hydroxy-[2-(5-hydroxy-1-benzofuran-3-yl)-3-(naphthalen-2-ylamino)-3-oxopropyl]-oxophosphanium?
The InChIKey is CAPZJSKTLHTKKN-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H16NO5P/c23-16-7-8-20-17(10-16)18(11-27-20)19(12-28(25)26)21(24)22-15-6-5-13-3-1-2-4-14(13)9-15/h1-11,19H,12H2,(H2-,22,23,24,25,26)/p+1.
What are the key properties of hydroxy-[2-(5-hydroxy-1-benzofuran-3-yl)-3-(naphthalen-2-ylamino)-3-oxopropyl]-oxophosphanium?
hydroxy-[2-(5-hydroxy-1-benzofuran-3-yl)-3-(naphthalen-2-ylamino)-3-oxopropyl]-oxophosphanium has a molecular weight of 394.34 g/mol, XLogP of 4.75, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-[2-(5-hydroxy-1-benzofuran-3-yl)-3-(naphthalen-2-ylamino)-3-oxopropyl]-oxophosphanium is sourced from PubChem (CID 66851788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).