ethyl 2-[2-(4-methoxyphenyl)-4-oxo-7-prop-2-enoxychromen-5-yl]oxyacetate;2H-oxete

C26H26O8 — CID 67583945

IUPACethyl 2-[2-(4-methoxyphenyl)-4-oxo-7-prop-2-enoxychromen-5-yl]oxyacetate;2H-oxete
SMILESC1=COC1.C=CCOc1cc(OCC(=O)OCC)c2c(=O)cc(-c3ccc(OC)cc3)oc2c1
InChIInChI=1S/C23H22O7.C3H4O/c1-4-10-28-17-11-20(29-14-22(25)27-5-2)23-18(24)13-19(30-21(23)12-17)15-6-8-16(26-3)9-7-15;1-2-4-3-1/h4,6-9,11-13H,1,5,10,14H2,2-3H3;1-2H,3H2
InChIKeyKWYSCNMZZMACFO-UHFFFAOYSA-N
MW466.49 g/mol
LogP4.51
Rot. Bonds9

About ethyl 2-[2-(4-methoxyphenyl)-4-oxo-7-prop-2-enoxychromen-5-yl]oxyacetate;2H-oxete

ethyl 2-[2-(4-methoxyphenyl)-4-oxo-7-prop-2-enoxychromen-5-yl]oxyacetate;2H-oxete (PubChem CID 67583945) has the molecular formula C26H26O8 and a molecular weight of 466.49 g/mol. Its IUPAC name is ethyl 2-[2-(4-methoxyphenyl)-4-oxo-7-prop-2-enoxychromen-5-yl]oxyacetate;2H-oxete.

Molecular Properties

Compound Nameethyl 2-[2-(4-methoxyphenyl)-4-oxo-7-prop-2-enoxychromen-5-yl]oxyacetate;2H-oxete
PubChem CID67583945
Molecular FormulaC26H26O8
Molecular Weight466.49 g/mol
Exact Mass466.16
IUPAC Nameethyl 2-[2-(4-methoxyphenyl)-4-oxo-7-prop-2-enoxychromen-5-yl]oxyacetate;2H-oxete
SMILESC1=COC1.C=CCOc1cc(OCC(=O)OCC)c2c(=O)cc(-c3ccc(OC)cc3)oc2c1
InChIInChI=1S/C23H22O7.C3H4O/c1-4-10-28-17-11-20(29-14-22(25)27-5-2)23-18(24)13-19(30-21(23)12-17)15-6-8-16(26-3)9-7-15;1-2-4-3-1/h4,6-9,11-13H,1,5,10,14H2,2-3H3;1-2H,3H2
InChIKeyKWYSCNMZZMACFO-UHFFFAOYSA-N
XLogP4.51
TPSA93.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5,7-diethoxy-2-(4-ethoxyphenyl)chromen-4-one
CID 174788047
[5-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate
CID 162873307
2-[5-(carboxymethoxy)-2-[3-(carboxymethoxy)-4-methoxyphenyl]-4-oxochromen-7-yl]oxyacetic acid
CID 67582589
5,7-dimethoxy-2-(4-methylphenyl)chromen-4-one
CID 11623517
ethyl 2-[5-hydroxy-2-[4-methoxy-3-[2-oxo-2-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-4-oxochromen-7-yl]oxyacetate
CID 10604672
ethyl 2-[5-(5,7-dihydroxy-4-oxo-8-propylchromen-2-yl)-2-methoxyphenoxy]acetate
CID 19065205
5,7-bis(2-ethoxyethoxy)-2-phenylchromen-4-one
CID 141482087
5-hydroxy-7-(3-methylbut-2-enoxy)-2-[4-(3-methylbut-2-enoxy)phenyl]chromen-4-one
CID 131859007
[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate
CID 24993131
ethyl 2-[4-(5,6,7-trimethoxy-4-oxochromen-2-yl)anilino]acetate
CID 66783370
[6-acetyl-5-acetyloxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate
CID 165344781
2-[4-[3-(dimethylamino)propoxy]phenyl]-5,7-dimethoxychromen-4-one
CID 90681219

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-methoxyphenyl)-4-oxo-7-prop-2-enoxychromen-5-yl]oxyacetate;2H-oxete?
The IUPAC name of ethyl 2-[2-(4-methoxyphenyl)-4-oxo-7-prop-2-enoxychromen-5-yl]oxyacetate;2H-oxete (CID 67583945) is ethyl 2-[2-(4-methoxyphenyl)-4-oxo-7-prop-2-enoxychromen-5-yl]oxyacetate;2H-oxete.
What is the SMILES notation for ethyl 2-[2-(4-methoxyphenyl)-4-oxo-7-prop-2-enoxychromen-5-yl]oxyacetate;2H-oxete?
The canonical SMILES for ethyl 2-[2-(4-methoxyphenyl)-4-oxo-7-prop-2-enoxychromen-5-yl]oxyacetate;2H-oxete is C1=COC1.C=CCOc1cc(OCC(=O)OCC)c2c(=O)cc(-c3ccc(OC)cc3)oc2c1.
What is the InChIKey of ethyl 2-[2-(4-methoxyphenyl)-4-oxo-7-prop-2-enoxychromen-5-yl]oxyacetate;2H-oxete?
The InChIKey is KWYSCNMZZMACFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O7.C3H4O/c1-4-10-28-17-11-20(29-14-22(25)27-5-2)23-18(24)13-19(30-21(23)12-17)15-6-8-16(26-3)9-7-15;1-2-4-3-1/h4,6-9,11-13H,1,5,10,14H2,2-3H3;1-2H,3H2.
What are the key properties of ethyl 2-[2-(4-methoxyphenyl)-4-oxo-7-prop-2-enoxychromen-5-yl]oxyacetate;2H-oxete?
ethyl 2-[2-(4-methoxyphenyl)-4-oxo-7-prop-2-enoxychromen-5-yl]oxyacetate;2H-oxete has a molecular weight of 466.49 g/mol, XLogP of 4.51, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-methoxyphenyl)-4-oxo-7-prop-2-enoxychromen-5-yl]oxyacetate;2H-oxete is sourced from PubChem (CID 67583945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).