ethyl (2S)-2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxypropanoate

C21H20O5 — CID 982342

IUPACethyl (2S)-2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxypropanoate
SMILESCCOC(=O)[C@H](C)Oc1cc(C)cc2oc(=O)cc(-c3ccccc3)c12
InChIInChI=1S/C21H20O5/c1-4-24-21(23)14(3)25-17-10-13(2)11-18-20(17)16(12-19(22)26-18)15-8-6-5-7-9-15/h5-12,14H,4H2,1-3H3/t14-/m0/s1
InChIKeyVVJLKIWIZRBZLJ-AWEZNQCLSA-N
MW352.39 g/mol
LogP4.10
Rot. Bonds5

About ethyl (2S)-2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxypropanoate

ethyl (2S)-2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxypropanoate (PubChem CID 982342) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is ethyl (2S)-2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxypropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxypropanoate
PubChem CID982342
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Nameethyl (2S)-2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxypropanoate
SMILESCCOC(=O)[C@H](C)Oc1cc(C)cc2oc(=O)cc(-c3ccccc3)c12
InChIInChI=1S/C21H20O5/c1-4-24-21(23)14(3)25-17-10-13(2)11-18-20(17)16(12-19(22)26-18)15-8-6-5-7-9-15/h5-12,14H,4H2,1-3H3/t14-/m0/s1
InChIKeyVVJLKIWIZRBZLJ-AWEZNQCLSA-N
XLogP4.10
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-[5-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-2-oxo-4-phenylchromen-7-yl]oxypropanoate
CID 1232628
ethyl (2R)-2-[4-(4-fluorophenyl)-7-methyl-2-oxochromen-5-yl]oxypropanoate
CID 167498740
7-methyl-5-[(2S)-3-oxobutan-2-yl]oxy-4-phenylchromen-2-one
CID 2325275
methyl (2R)-2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxy-2-phenylacetate
CID 1304742
methyl (2R)-2-[5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxy-2-oxo-4-phenylchromen-7-yl]oxypropanoate
CID 986794
propan-2-yl 2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxyacetate
CID 2888651
5-(2-chloroprop-2-enoxy)-7-methyl-4-phenylchromen-2-one
CID 807140
ethyl 2-(2-oxochromen-4-yl)oxypropanoate
CID 5135792
7-methyl-5-[(2S)-3-oxobutan-2-yl]oxy-4-propylchromen-2-one
CID 933118
methyl 2-(4,7-dimethyl-2-oxochromen-5-yl)oxypropanoate
CID 2945654
methyl (2R)-2-(4,7-dimethyl-2-oxochromen-5-yl)oxypropanoate
CID 969730
2-[2-(7-methyl-2-oxo-4-propylchromen-5-yl)oxypropanoylamino]propanoic acid
CID 3664519

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxypropanoate?
The IUPAC name of ethyl (2S)-2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxypropanoate (CID 982342) is ethyl (2S)-2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxypropanoate.
What is the SMILES notation for ethyl (2S)-2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxypropanoate?
The canonical SMILES for ethyl (2S)-2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxypropanoate is CCOC(=O)[C@H](C)Oc1cc(C)cc2oc(=O)cc(-c3ccccc3)c12.
What is the InChIKey of ethyl (2S)-2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxypropanoate?
The InChIKey is VVJLKIWIZRBZLJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H20O5/c1-4-24-21(23)14(3)25-17-10-13(2)11-18-20(17)16(12-19(22)26-18)15-8-6-5-7-9-15/h5-12,14H,4H2,1-3H3/t14-/m0/s1.
What are the key properties of ethyl (2S)-2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxypropanoate?
ethyl (2S)-2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxypropanoate has a molecular weight of 352.39 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxypropanoate is sourced from PubChem (CID 982342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).