(3R)-3-azido-3-[(1R)-1-hydroxy-2-oxo-2-phenylethyl]-2H-chromen-4-one

C17H13N3O4 — CID 12966498

IUPAC(3R)-3-azido-3-[(1R)-1-hydroxy-2-oxo-2-phenylethyl]-2H-chromen-4-one
SMILES[N-]=[N+]=N[C@@]1([C@@H](O)C(=O)c2ccccc2)COc2ccccc2C1=O
InChIInChI=1S/C17H13N3O4/c18-20-19-17(16(23)14(21)11-6-2-1-3-7-11)10-24-13-9-5-4-8-12(13)15(17)22/h1-9,16,23H,10H2/t16-,17-/m0/s1
InChIKeyRUFUBYCFNBIPFO-IRXDYDNUSA-N
MW323.31 g/mol
LogP2.55
Rot. Bonds4

About (3R)-3-azido-3-[(1R)-1-hydroxy-2-oxo-2-phenylethyl]-2H-chromen-4-one

(3R)-3-azido-3-[(1R)-1-hydroxy-2-oxo-2-phenylethyl]-2H-chromen-4-one (PubChem CID 12966498) has the molecular formula C17H13N3O4 and a molecular weight of 323.31 g/mol. Its IUPAC name is (3R)-3-azido-3-[(1R)-1-hydroxy-2-oxo-2-phenylethyl]-2H-chromen-4-one.

Molecular Properties

Compound Name(3R)-3-azido-3-[(1R)-1-hydroxy-2-oxo-2-phenylethyl]-2H-chromen-4-one
PubChem CID12966498
Molecular FormulaC17H13N3O4
Molecular Weight323.31 g/mol
Exact Mass323.09
IUPAC Name(3R)-3-azido-3-[(1R)-1-hydroxy-2-oxo-2-phenylethyl]-2H-chromen-4-one
SMILES[N-]=[N+]=N[C@@]1([C@@H](O)C(=O)c2ccccc2)COc2ccccc2C1=O
InChIInChI=1S/C17H13N3O4/c18-20-19-17(16(23)14(21)11-6-2-1-3-7-11)10-24-13-9-5-4-8-12(13)15(17)22/h1-9,16,23H,10H2/t16-,17-/m0/s1
InChIKeyRUFUBYCFNBIPFO-IRXDYDNUSA-N
XLogP2.55
TPSA112.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-azido-3-[(1S)-1-hydroxypropyl]-2H-chromen-4-one
CID 101157860
6-azido-6-(1-hydroxy-2-oxo-2-phenylethyl)-8,9-dihydro-7H-benzo[7]annulen-5-one
CID 10947649
(3S)-3-azido-3-[(1R)-1-hydroxypropyl]-6-methyl-2H-chromen-4-one
CID 11780276
(2S)-2-azido-2-[(1R)-1-hydroxyethyl]-3H-inden-1-one
CID 10353290
3-methyl-3-sulfanyl-2H-chromen-4-one
CID 174301602
3-(iodomethyl)-3-methyl-2H-chromen-4-one
CID 10590440
(2S,3R)-2-azido-3-hydroxy-1,3-diphenylpropan-1-one
CID 10445684
(2'S,3R)-2'-phenylspiro[2H-chromene-3,1'-cyclopropane]-4-one
CID 7084615
2-phenylspiro[1,3-dioxane-5,3'-2H-chromene]-4'-one
CID 1478538
(2S,3R)-2-azido-3-hydroxy-1-phenylbutan-1-one
CID 10262355
1'-benzoylspiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one
CID 134794243
(2S,3S)-3-bromo-2-hydroxy-1,3-diphenylpropan-1-one
CID 131847113

Frequently Asked Questions

What is the IUPAC name of (3R)-3-azido-3-[(1R)-1-hydroxy-2-oxo-2-phenylethyl]-2H-chromen-4-one?
The IUPAC name of (3R)-3-azido-3-[(1R)-1-hydroxy-2-oxo-2-phenylethyl]-2H-chromen-4-one (CID 12966498) is (3R)-3-azido-3-[(1R)-1-hydroxy-2-oxo-2-phenylethyl]-2H-chromen-4-one.
What is the SMILES notation for (3R)-3-azido-3-[(1R)-1-hydroxy-2-oxo-2-phenylethyl]-2H-chromen-4-one?
The canonical SMILES for (3R)-3-azido-3-[(1R)-1-hydroxy-2-oxo-2-phenylethyl]-2H-chromen-4-one is [N-]=[N+]=N[C@@]1([C@@H](O)C(=O)c2ccccc2)COc2ccccc2C1=O.
What is the InChIKey of (3R)-3-azido-3-[(1R)-1-hydroxy-2-oxo-2-phenylethyl]-2H-chromen-4-one?
The InChIKey is RUFUBYCFNBIPFO-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H13N3O4/c18-20-19-17(16(23)14(21)11-6-2-1-3-7-11)10-24-13-9-5-4-8-12(13)15(17)22/h1-9,16,23H,10H2/t16-,17-/m0/s1.
What are the key properties of (3R)-3-azido-3-[(1R)-1-hydroxy-2-oxo-2-phenylethyl]-2H-chromen-4-one?
(3R)-3-azido-3-[(1R)-1-hydroxy-2-oxo-2-phenylethyl]-2H-chromen-4-one has a molecular weight of 323.31 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-azido-3-[(1R)-1-hydroxy-2-oxo-2-phenylethyl]-2H-chromen-4-one is sourced from PubChem (CID 12966498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).