ethyl (2R)-2-[5-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-2-oxo-4-phenylchromen-7-yl]oxypropanoate

C25H26O8 — CID 1232628

IUPACethyl (2R)-2-[5-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-2-oxo-4-phenylchromen-7-yl]oxypropanoate
SMILESCCOC(=O)[C@@H](C)Oc1cc(O[C@H](C)C(=O)OCC)c2c(-c3ccccc3)cc(=O)oc2c1
InChIInChI=1S/C25H26O8/c1-5-29-24(27)15(3)31-18-12-20(32-16(4)25(28)30-6-2)23-19(17-10-8-7-9-11-17)14-22(26)33-21(23)13-18/h7-16H,5-6H2,1-4H3/t15-,16-/m1/s1
InChIKeyYUFVRMIMSPFWJK-HZPDHXFCSA-N
MW454.48 g/mol
LogP4.12
Rot. Bonds9

About ethyl (2R)-2-[5-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-2-oxo-4-phenylchromen-7-yl]oxypropanoate

ethyl (2R)-2-[5-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-2-oxo-4-phenylchromen-7-yl]oxypropanoate (PubChem CID 1232628) has the molecular formula C25H26O8 and a molecular weight of 454.48 g/mol. Its IUPAC name is ethyl (2R)-2-[5-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-2-oxo-4-phenylchromen-7-yl]oxypropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[5-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-2-oxo-4-phenylchromen-7-yl]oxypropanoate
PubChem CID1232628
Molecular FormulaC25H26O8
Molecular Weight454.48 g/mol
Exact Mass454.16
IUPAC Nameethyl (2R)-2-[5-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-2-oxo-4-phenylchromen-7-yl]oxypropanoate
SMILESCCOC(=O)[C@@H](C)Oc1cc(O[C@H](C)C(=O)OCC)c2c(-c3ccccc3)cc(=O)oc2c1
InChIInChI=1S/C25H26O8/c1-5-29-24(27)15(3)31-18-12-20(32-16(4)25(28)30-6-2)23-19(17-10-8-7-9-11-17)14-22(26)33-21(23)13-18/h7-16H,5-6H2,1-4H3/t15-,16-/m1/s1
InChIKeyYUFVRMIMSPFWJK-HZPDHXFCSA-N
XLogP4.12
TPSA101.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
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
ethyl 2-(2-oxochromen-4-yl)oxypropanoate
CID 5135792
ethyl 2-[4-(2-fluorophenyl)-2-oxochromen-7-yl]oxypropanoate
CID 138490773
2-[5-(2-amino-2-oxoethoxy)-2-oxo-4-phenylchromen-7-yl]oxyacetamide
CID 166604349
ethyl (2S)-2-(2-oxo-4-phenylchromen-7-yl)oxy-2-phenylacetate
CID 2277249
methyl (2R)-2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxy-2-phenylacetate
CID 1304742
ethyl (2S)-2-[4-(3-nitrophenyl)-2-oxochromen-7-yl]oxypropanoate
CID 1109317
ethyl 2-(4-fluoro-3-phenylphenoxy)propanoate
CID 141200416
ethyl 2-(4-phenylphenoxy)propanoate
CID 10956576

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[5-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-2-oxo-4-phenylchromen-7-yl]oxypropanoate?
The IUPAC name of ethyl (2R)-2-[5-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-2-oxo-4-phenylchromen-7-yl]oxypropanoate (CID 1232628) is ethyl (2R)-2-[5-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-2-oxo-4-phenylchromen-7-yl]oxypropanoate.
What is the SMILES notation for ethyl (2R)-2-[5-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-2-oxo-4-phenylchromen-7-yl]oxypropanoate?
The canonical SMILES for ethyl (2R)-2-[5-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-2-oxo-4-phenylchromen-7-yl]oxypropanoate is CCOC(=O)[C@@H](C)Oc1cc(O[C@H](C)C(=O)OCC)c2c(-c3ccccc3)cc(=O)oc2c1.
What is the InChIKey of ethyl (2R)-2-[5-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-2-oxo-4-phenylchromen-7-yl]oxypropanoate?
The InChIKey is YUFVRMIMSPFWJK-HZPDHXFCSA-N. The full InChI is InChI=1S/C25H26O8/c1-5-29-24(27)15(3)31-18-12-20(32-16(4)25(28)30-6-2)23-19(17-10-8-7-9-11-17)14-22(26)33-21(23)13-18/h7-16H,5-6H2,1-4H3/t15-,16-/m1/s1.
What are the key properties of ethyl (2R)-2-[5-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-2-oxo-4-phenylchromen-7-yl]oxypropanoate?
ethyl (2R)-2-[5-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-2-oxo-4-phenylchromen-7-yl]oxypropanoate has a molecular weight of 454.48 g/mol, XLogP of 4.12, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[5-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-2-oxo-4-phenylchromen-7-yl]oxypropanoate is sourced from PubChem (CID 1232628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).