propan-2-yl 2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxyacetate

C21H20O5 — CID 2888651

IUPACpropan-2-yl 2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxyacetate
SMILESCc1cc(OCC(=O)OC(C)C)c2c(-c3ccccc3)cc(=O)oc2c1
InChIInChI=1S/C21H20O5/c1-13(2)25-20(23)12-24-17-9-14(3)10-18-21(17)16(11-19(22)26-18)15-7-5-4-6-8-15/h4-11,13H,12H2,1-3H3
InChIKeyMOUIEBLANHVNCX-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.10
Rot. Bonds5

About propan-2-yl 2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxyacetate

propan-2-yl 2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxyacetate (PubChem CID 2888651) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is propan-2-yl 2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxyacetate.

Molecular Properties

Compound Namepropan-2-yl 2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxyacetate
PubChem CID2888651
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Namepropan-2-yl 2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxyacetate
SMILESCc1cc(OCC(=O)OC(C)C)c2c(-c3ccccc3)cc(=O)oc2c1
InChIInChI=1S/C21H20O5/c1-13(2)25-20(23)12-24-17-9-14(3)10-18-21(17)16(11-19(22)26-18)15-7-5-4-6-8-15/h4-11,13H,12H2,1-3H3
InChIKeyMOUIEBLANHVNCX-UHFFFAOYSA-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

5-(2-chloroprop-2-enoxy)-7-methyl-4-phenylchromen-2-one
CID 807140
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
N-[(4-chlorophenyl)methyl]-2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxyacetamide
CID 1300109
N-(4-bromo-2-fluorophenyl)-2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxyacetamide
CID 2351690
methyl (2R)-2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxy-2-phenylacetate
CID 1304742
2-[5-(2-amino-2-oxoethoxy)-2-oxo-4-phenylchromen-7-yl]oxyacetamide
CID 166604349
5-[(2-chloro-4-fluorophenyl)methoxy]-7-methyl-4-phenylchromen-2-one
CID 23823945
ethyl (2R)-2-[5-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-2-oxo-4-phenylchromen-7-yl]oxypropanoate
CID 1232628
2-(4,7-dimethyl-2-oxochromen-5-yl)oxy-N-(2-phenylpropyl)acetamide
CID 4909677
ethyl (2R)-2-[4-(4-fluorophenyl)-7-methyl-2-oxochromen-5-yl]oxypropanoate
CID 167498740
2-(7-methyl-2-oxo-4-propylchromen-5-yl)oxyacetic acid
CID 662287

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxyacetate?
The IUPAC name of propan-2-yl 2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxyacetate (CID 2888651) is propan-2-yl 2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxyacetate.
What is the SMILES notation for propan-2-yl 2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxyacetate?
The canonical SMILES for propan-2-yl 2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxyacetate is Cc1cc(OCC(=O)OC(C)C)c2c(-c3ccccc3)cc(=O)oc2c1.
What is the InChIKey of propan-2-yl 2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxyacetate?
The InChIKey is MOUIEBLANHVNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O5/c1-13(2)25-20(23)12-24-17-9-14(3)10-18-21(17)16(11-19(22)26-18)15-7-5-4-6-8-15/h4-11,13H,12H2,1-3H3.
What are the key properties of propan-2-yl 2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxyacetate?
propan-2-yl 2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxyacetate 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 propan-2-yl 2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxyacetate is sourced from PubChem (CID 2888651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).