methyl (2R)-2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxy-2-phenylacetate

C25H20O5 — CID 1304742

IUPACmethyl (2R)-2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxy-2-phenylacetate
SMILESCOC(=O)[C@H](Oc1cc(C)cc2oc(=O)cc(-c3ccccc3)c12)c1ccccc1
InChIInChI=1S/C25H20O5/c1-16-13-20-23(19(15-22(26)29-20)17-9-5-3-6-10-17)21(14-16)30-24(25(27)28-2)18-11-7-4-8-12-18/h3-15,24H,1-2H3/t24-/m1/s1
InChIKeyKWORWZXPOLTQEB-XMMPIXPASA-N
MW400.43 g/mol
LogP5.06
Rot. Bonds5

About methyl (2R)-2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxy-2-phenylacetate

methyl (2R)-2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxy-2-phenylacetate (PubChem CID 1304742) has the molecular formula C25H20O5 and a molecular weight of 400.43 g/mol. Its IUPAC name is methyl (2R)-2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxy-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2R)-2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxy-2-phenylacetate
PubChem CID1304742
Molecular FormulaC25H20O5
Molecular Weight400.43 g/mol
Exact Mass400.13
IUPAC Namemethyl (2R)-2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxy-2-phenylacetate
SMILESCOC(=O)[C@H](Oc1cc(C)cc2oc(=O)cc(-c3ccccc3)c12)c1ccccc1
InChIInChI=1S/C25H20O5/c1-16-13-20-23(19(15-22(26)29-20)17-9-5-3-6-10-17)21(14-16)30-24(25(27)28-2)18-11-7-4-8-12-18/h3-15,24H,1-2H3/t24-/m1/s1
InChIKeyKWORWZXPOLTQEB-XMMPIXPASA-N
XLogP5.06
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.43
LogP ≤ 55.06
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

methyl 2-phenyl-2-(3,4,7-trimethyl-2-oxochromen-5-yl)oxyacetate
CID 2939978
7-methyl-5-[(2S)-3-oxobutan-2-yl]oxy-4-phenylchromen-2-one
CID 2325275
ethyl (2S)-2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxypropanoate
CID 982342
methyl (2R)-2-[5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxy-2-oxo-4-phenylchromen-7-yl]oxypropanoate
CID 986794
methyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate
CID 4914802
methyl (2S)-2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate
CID 7345390
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 (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
ethyl (2S)-2-(2-oxo-4-phenylchromen-7-yl)oxy-2-phenylacetate
CID 2277249
methyl 2-(4,7-dimethyl-2-oxochromen-5-yl)oxypropanoate
CID 2945654

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxy-2-phenylacetate?
The IUPAC name of methyl (2R)-2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxy-2-phenylacetate (CID 1304742) is methyl (2R)-2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxy-2-phenylacetate.
What is the SMILES notation for methyl (2R)-2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxy-2-phenylacetate?
The canonical SMILES for methyl (2R)-2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxy-2-phenylacetate is COC(=O)[C@H](Oc1cc(C)cc2oc(=O)cc(-c3ccccc3)c12)c1ccccc1.
What is the InChIKey of methyl (2R)-2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxy-2-phenylacetate?
The InChIKey is KWORWZXPOLTQEB-XMMPIXPASA-N. The full InChI is InChI=1S/C25H20O5/c1-16-13-20-23(19(15-22(26)29-20)17-9-5-3-6-10-17)21(14-16)30-24(25(27)28-2)18-11-7-4-8-12-18/h3-15,24H,1-2H3/t24-/m1/s1.
What are the key properties of methyl (2R)-2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxy-2-phenylacetate?
methyl (2R)-2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxy-2-phenylacetate has a molecular weight of 400.43 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxy-2-phenylacetate is sourced from PubChem (CID 1304742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).