ethyl (2R)-2-(4-oxo-2-phenylchromen-7-yl)oxybutanoate

C21H20O5 — CID 102074481

IUPACethyl (2R)-2-(4-oxo-2-phenylchromen-7-yl)oxybutanoate
SMILESCCOC(=O)[C@@H](CC)Oc1ccc2c(=O)cc(-c3ccccc3)oc2c1
InChIInChI=1S/C21H20O5/c1-3-18(21(23)24-4-2)25-15-10-11-16-17(22)13-19(26-20(16)12-15)14-8-6-5-7-9-14/h5-13,18H,3-4H2,1-2H3/t18-/m1/s1
InChIKeyQORXOGRKQVYVTQ-GOSISDBHSA-N
MW352.39 g/mol
LogP4.18
Rot. Bonds6

About ethyl (2R)-2-(4-oxo-2-phenylchromen-7-yl)oxybutanoate

ethyl (2R)-2-(4-oxo-2-phenylchromen-7-yl)oxybutanoate (PubChem CID 102074481) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is ethyl (2R)-2-(4-oxo-2-phenylchromen-7-yl)oxybutanoate.

Molecular Properties

Compound Nameethyl (2R)-2-(4-oxo-2-phenylchromen-7-yl)oxybutanoate
PubChem CID102074481
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Nameethyl (2R)-2-(4-oxo-2-phenylchromen-7-yl)oxybutanoate
SMILESCCOC(=O)[C@@H](CC)Oc1ccc2c(=O)cc(-c3ccccc3)oc2c1
InChIInChI=1S/C21H20O5/c1-3-18(21(23)24-4-2)25-15-10-11-16-17(22)13-19(26-20(16)12-15)14-8-6-5-7-9-14/h5-13,18H,3-4H2,1-2H3/t18-/m1/s1
InChIKeyQORXOGRKQVYVTQ-GOSISDBHSA-N
XLogP4.18
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(4-oxo-2-phenylchromen-7-yl)oxybutanoate?
The IUPAC name of ethyl (2R)-2-(4-oxo-2-phenylchromen-7-yl)oxybutanoate (CID 102074481) is ethyl (2R)-2-(4-oxo-2-phenylchromen-7-yl)oxybutanoate.
What is the SMILES notation for ethyl (2R)-2-(4-oxo-2-phenylchromen-7-yl)oxybutanoate?
The canonical SMILES for ethyl (2R)-2-(4-oxo-2-phenylchromen-7-yl)oxybutanoate is CCOC(=O)[C@@H](CC)Oc1ccc2c(=O)cc(-c3ccccc3)oc2c1.
What is the InChIKey of ethyl (2R)-2-(4-oxo-2-phenylchromen-7-yl)oxybutanoate?
The InChIKey is QORXOGRKQVYVTQ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H20O5/c1-3-18(21(23)24-4-2)25-15-10-11-16-17(22)13-19(26-20(16)12-15)14-8-6-5-7-9-14/h5-13,18H,3-4H2,1-2H3/t18-/m1/s1.
What are the key properties of ethyl (2R)-2-(4-oxo-2-phenylchromen-7-yl)oxybutanoate?
ethyl (2R)-2-(4-oxo-2-phenylchromen-7-yl)oxybutanoate has a molecular weight of 352.39 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(4-oxo-2-phenylchromen-7-yl)oxybutanoate is sourced from PubChem (CID 102074481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).