(7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-(4-cyanophenoxy)propanoate

C20H15NO6 — CID 7983794

IUPAC(7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-(4-cyanophenoxy)propanoate
SMILESC[C@@H](Oc1ccc(C#N)cc1)C(=O)OCc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C20H15NO6/c1-12(26-16-5-2-13(10-21)3-6-16)20(24)25-11-14-8-19(23)27-18-9-15(22)4-7-17(14)18/h2-9,12,22H,11H2,1H3/t12-/m1/s1
InChIKeyZAMVXCITGCHYTP-GFCCVEGCSA-N
MW365.34 g/mol
LogP2.88
Rot. Bonds5

About (7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-(4-cyanophenoxy)propanoate

(7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-(4-cyanophenoxy)propanoate (PubChem CID 7983794) has the molecular formula C20H15NO6 and a molecular weight of 365.34 g/mol. Its IUPAC name is (7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-(4-cyanophenoxy)propanoate.

Molecular Properties

Compound Name(7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-(4-cyanophenoxy)propanoate
PubChem CID7983794
Molecular FormulaC20H15NO6
Molecular Weight365.34 g/mol
Exact Mass365.09
IUPAC Name(7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-(4-cyanophenoxy)propanoate
SMILESC[C@@H](Oc1ccc(C#N)cc1)C(=O)OCc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C20H15NO6/c1-12(26-16-5-2-13(10-21)3-6-16)20(24)25-11-14-8-19(23)27-18-9-15(22)4-7-17(14)18/h2-9,12,22H,11H2,1H3/t12-/m1/s1
InChIKeyZAMVXCITGCHYTP-GFCCVEGCSA-N
XLogP2.88
TPSA109.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(7-ethyl-2-oxochromen-4-yl)methyl (2R)-2-phenoxypropanoate
CID 8791114
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-phenoxypropanoate
CID 8791315
(7-methoxy-2-oxochromen-4-yl)methyl 2-(3-chlorophenoxy)propanoate
CID 46793705
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409
(7-hydroxy-2-oxochromen-4-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848206
(7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-amino-3-[[(2R)-2-amino-3-[(7-hydroxy-2-oxochromen-4-yl)methoxy]-3-oxopropyl]disulfanyl]propanoate
CID 42605597
(2-oxochromen-7-yl) 2-(4-cyanophenoxy)propanoate
CID 16550575
(7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926473
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(4-cyanophenoxy)acetate
CID 2097462
(7-hydroxy-2-oxochromen-4-yl)methyl 5-methylpyrazine-2-carboxylate
CID 7950062
(3-cyanophenyl)methyl (2R)-2-(4-cyanophenoxy)propanoate
CID 7983583
(4-methylphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate
CID 7978180

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-(4-cyanophenoxy)propanoate?
The IUPAC name of (7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-(4-cyanophenoxy)propanoate (CID 7983794) is (7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-(4-cyanophenoxy)propanoate.
What is the SMILES notation for (7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-(4-cyanophenoxy)propanoate?
The canonical SMILES for (7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-(4-cyanophenoxy)propanoate is C[C@@H](Oc1ccc(C#N)cc1)C(=O)OCc1cc(=O)oc2cc(O)ccc12.
What is the InChIKey of (7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-(4-cyanophenoxy)propanoate?
The InChIKey is ZAMVXCITGCHYTP-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H15NO6/c1-12(26-16-5-2-13(10-21)3-6-16)20(24)25-11-14-8-19(23)27-18-9-15(22)4-7-17(14)18/h2-9,12,22H,11H2,1H3/t12-/m1/s1.
What are the key properties of (7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-(4-cyanophenoxy)propanoate?
(7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-(4-cyanophenoxy)propanoate has a molecular weight of 365.34 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-(4-cyanophenoxy)propanoate is sourced from PubChem (CID 7983794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).