[2-oxo-3-(2,4,6-trimethylphenyl)chromen-7-yl]oxymethyl prop-2-enoate

C22H20O5 — CID 126606432

IUPAC[2-oxo-3-(2,4,6-trimethylphenyl)chromen-7-yl]oxymethyl prop-2-enoate
SMILESC=CC(=O)OCOc1ccc2cc(-c3c(C)cc(C)cc3C)c(=O)oc2c1
InChIInChI=1S/C22H20O5/c1-5-20(23)26-12-25-17-7-6-16-10-18(22(24)27-19(16)11-17)21-14(3)8-13(2)9-15(21)4/h5-11H,1,12H2,2-4H3
InChIKeyGRNPFVZYIRIRAR-UHFFFAOYSA-N
MW364.40 g/mol
LogP4.45
Rot. Bonds5

About [2-oxo-3-(2,4,6-trimethylphenyl)chromen-7-yl]oxymethyl prop-2-enoate

[2-oxo-3-(2,4,6-trimethylphenyl)chromen-7-yl]oxymethyl prop-2-enoate (PubChem CID 126606432) has the molecular formula C22H20O5 and a molecular weight of 364.40 g/mol. Its IUPAC name is [2-oxo-3-(2,4,6-trimethylphenyl)chromen-7-yl]oxymethyl prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-3-(2,4,6-trimethylphenyl)chromen-7-yl]oxymethyl prop-2-enoate
PubChem CID126606432
Molecular FormulaC22H20O5
Molecular Weight364.40 g/mol
Exact Mass364.13
IUPAC Name[2-oxo-3-(2,4,6-trimethylphenyl)chromen-7-yl]oxymethyl prop-2-enoate
SMILESC=CC(=O)OCOc1ccc2cc(-c3c(C)cc(C)cc3C)c(=O)oc2c1
InChIInChI=1S/C22H20O5/c1-5-20(23)26-12-25-17-7-6-16-10-18(22(24)27-19(16)11-17)21-14(3)8-13(2)9-15(21)4/h5-11H,1,12H2,2-4H3
InChIKeyGRNPFVZYIRIRAR-UHFFFAOYSA-N
XLogP4.45
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethane;[(E)-8-(2-oxo-3-phenylchromen-7-yl)oxyoct-4-enyl] prop-2-enoate
CID 145263388
[3,3,4,4,5,5,6,6-octafluoro-8-[3-(4-methoxy-2-methylphenyl)-2-oxochromen-7-yl]oxyoctyl] prop-2-enoate
CID 157390047
[3-(2,4-diethylphenyl)-2-sulfanylidenechromen-7-yl]oxymethyl prop-2-enoate
CID 140898533
12-[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxydodecyl prop-2-enoate
CID 162487863
[4-[(3,4-dimethylphenyl)diazenyl]phenoxy]methyl prop-2-enoate
CID 166995939
1,5-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]pentan-3-yloxymethyl prop-2-enoate
CID 153454794
[4,4,4-trifluoro-2-[[3-(2-methyl-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]butyl] prop-2-enoate
CID 170017671
[3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxy-2-methylpropyl] prop-2-enoate
CID 170017631
[3-(4-butoxyphenyl)-2-oxochromen-7-yl]oxymethyl propanoate
CID 153303627
[4,4,4-trifluoro-2-[[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxymethyl]-2-methylbutyl] prop-2-enoate
CID 153306074
[6-[1,7-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-5-hydroxyhexyl] prop-2-enoate
CID 153454812
(2,4-dimethylphenyl) 4-(prop-2-enoyloxymethoxy)benzoate
CID 126651896

Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-(2,4,6-trimethylphenyl)chromen-7-yl]oxymethyl prop-2-enoate?
The IUPAC name of [2-oxo-3-(2,4,6-trimethylphenyl)chromen-7-yl]oxymethyl prop-2-enoate (CID 126606432) is [2-oxo-3-(2,4,6-trimethylphenyl)chromen-7-yl]oxymethyl prop-2-enoate.
What is the SMILES notation for [2-oxo-3-(2,4,6-trimethylphenyl)chromen-7-yl]oxymethyl prop-2-enoate?
The canonical SMILES for [2-oxo-3-(2,4,6-trimethylphenyl)chromen-7-yl]oxymethyl prop-2-enoate is C=CC(=O)OCOc1ccc2cc(-c3c(C)cc(C)cc3C)c(=O)oc2c1.
What is the InChIKey of [2-oxo-3-(2,4,6-trimethylphenyl)chromen-7-yl]oxymethyl prop-2-enoate?
The InChIKey is GRNPFVZYIRIRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O5/c1-5-20(23)26-12-25-17-7-6-16-10-18(22(24)27-19(16)11-17)21-14(3)8-13(2)9-15(21)4/h5-11H,1,12H2,2-4H3.
What are the key properties of [2-oxo-3-(2,4,6-trimethylphenyl)chromen-7-yl]oxymethyl prop-2-enoate?
[2-oxo-3-(2,4,6-trimethylphenyl)chromen-7-yl]oxymethyl prop-2-enoate has a molecular weight of 364.40 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-(2,4,6-trimethylphenyl)chromen-7-yl]oxymethyl prop-2-enoate is sourced from PubChem (CID 126606432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).