(2R)-2-[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methylazaniumyl]propanoate

C19H17NO5 — CID 6951436

IUPAC(2R)-2-[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methylazaniumyl]propanoate
SMILESC[C@@H]([NH2+]Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12)C(=O)[O-]
InChIInChI=1S/C19H17NO5/c1-11(19(23)24)20-10-15-16(21)8-7-13-14(9-17(22)25-18(13)15)12-5-3-2-4-6-12/h2-9,11,20-21H,10H2,1H3,(H,23,24)/t11-/m1/s1
InChIKeyAWEFXECHEHYAIJ-LLVKDONJSA-N
MW339.35 g/mol
LogP0.37
Rot. Bonds5

About (2R)-2-[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methylazaniumyl]propanoate

(2R)-2-[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methylazaniumyl]propanoate (PubChem CID 6951436) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is (2R)-2-[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methylazaniumyl]propanoate.

Molecular Properties

Compound Name(2R)-2-[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methylazaniumyl]propanoate
PubChem CID6951436
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Name(2R)-2-[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methylazaniumyl]propanoate
SMILESC[C@@H]([NH2+]Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12)C(=O)[O-]
InChIInChI=1S/C19H17NO5/c1-11(19(23)24)20-10-15-16(21)8-7-13-14(9-17(22)25-18(13)15)12-5-3-2-4-6-12/h2-9,11,20-21H,10H2,1H3,(H,23,24)/t11-/m1/s1
InChIKeyAWEFXECHEHYAIJ-LLVKDONJSA-N
XLogP0.37
TPSA107.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylazaniumyl]propanoate
CID 7081826
8-[(dimethylamino)methyl]-7-hydroxy-4-phenylchromen-2-one
CID 5395997
(2S)-2-[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methylamino]-3-methylbutanoic acid
CID 5449848
(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methyl-(pyridin-3-ylmethyl)azanium
CID 7678829
8-[(4R)-4-(dihydroxymethyl)-5-methylhexyl]-7-hydroxy-4-phenylchromen-2-one
CID 143665253
7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-phenylchromen-2-one
CID 5389371
(2R)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylazaniumyl]-4-methylpentanoate
CID 7081894
(2S,3S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylazaniumyl]-3-methylpentanoate
CID 7082300
7-(2-aminoethoxy)-8-hydroxy-4-phenylchromen-2-one
CID 143848879
7-hydroxy-8-methyl-6-nitro-4-phenylchromen-2-one
CID 122537803
8-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-7-hydroxy-4-phenylchromen-2-one
CID 97264654
(2S)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylazaniumyl]-3-phenylpropanoate
CID 7081409

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methylazaniumyl]propanoate?
The IUPAC name of (2R)-2-[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methylazaniumyl]propanoate (CID 6951436) is (2R)-2-[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methylazaniumyl]propanoate.
What is the SMILES notation for (2R)-2-[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methylazaniumyl]propanoate?
The canonical SMILES for (2R)-2-[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methylazaniumyl]propanoate is C[C@@H]([NH2+]Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12)C(=O)[O-].
What is the InChIKey of (2R)-2-[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methylazaniumyl]propanoate?
The InChIKey is AWEFXECHEHYAIJ-LLVKDONJSA-N. The full InChI is InChI=1S/C19H17NO5/c1-11(19(23)24)20-10-15-16(21)8-7-13-14(9-17(22)25-18(13)15)12-5-3-2-4-6-12/h2-9,11,20-21H,10H2,1H3,(H,23,24)/t11-/m1/s1.
What are the key properties of (2R)-2-[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methylazaniumyl]propanoate?
(2R)-2-[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methylazaniumyl]propanoate has a molecular weight of 339.35 g/mol, XLogP of 0.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methylazaniumyl]propanoate is sourced from PubChem (CID 6951436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).