3-ethyl-4-methyl-7-phenacyloxychromen-2-one

C20H18O4 — CID 879355

IUPAC3-ethyl-4-methyl-7-phenacyloxychromen-2-one
SMILESCCc1c(C)c2ccc(OCC(=O)c3ccccc3)cc2oc1=O
InChIInChI=1S/C20H18O4/c1-3-16-13(2)17-10-9-15(11-19(17)24-20(16)22)23-12-18(21)14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3
InChIKeyOGXXCAKPMQLCMD-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.93
Rot. Bonds5

About 3-ethyl-4-methyl-7-phenacyloxychromen-2-one

3-ethyl-4-methyl-7-phenacyloxychromen-2-one (PubChem CID 879355) has the molecular formula C20H18O4 and a molecular weight of 322.36 g/mol. Its IUPAC name is 3-ethyl-4-methyl-7-phenacyloxychromen-2-one.

Molecular Properties

Compound Name3-ethyl-4-methyl-7-phenacyloxychromen-2-one
PubChem CID879355
Molecular FormulaC20H18O4
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Name3-ethyl-4-methyl-7-phenacyloxychromen-2-one
SMILESCCc1c(C)c2ccc(OCC(=O)c3ccccc3)cc2oc1=O
InChIInChI=1S/C20H18O4/c1-3-16-13(2)17-10-9-15(11-19(17)24-20(16)22)23-12-18(21)14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3
InChIKeyOGXXCAKPMQLCMD-UHFFFAOYSA-N
XLogP3.93
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methylchromen-2-one
CID 1307332
3-bromo-4-methyl-7-phenacyloxychromen-2-one
CID 46197762
3-[7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid
CID 135373412
2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxyacetic acid
CID 725775
3-ethyl-4-methyl-7-(2-methylpropoxy)chromen-2-one
CID 4081676
(3-benzyl-4-methyl-2-oxochromen-7-yl) benzoate
CID 1325092
4-[(3-benzyl-4-methyl-2-oxochromen-7-yl)oxymethyl]benzoic acid
CID 978403
2-(3-ethyl-4-methyl-2-oxochromen-7-yl)oxy-N-(4-nitrophenyl)acetamide
CID 2924556
ethyl 2-(4-methyl-2-oxo-3-undecylchromen-7-yl)oxyacetate
CID 146164206
ethyl 3-[7-(2-amino-2-oxoethoxy)-4-methyl-2-oxochromen-3-yl]propanoate
CID 907563
7-[2-(4-methylphenyl)-2-oxoethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 777549
2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N,N-diethylacetamide
CID 770841

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-methyl-7-phenacyloxychromen-2-one?
The IUPAC name of 3-ethyl-4-methyl-7-phenacyloxychromen-2-one (CID 879355) is 3-ethyl-4-methyl-7-phenacyloxychromen-2-one.
What is the SMILES notation for 3-ethyl-4-methyl-7-phenacyloxychromen-2-one?
The canonical SMILES for 3-ethyl-4-methyl-7-phenacyloxychromen-2-one is CCc1c(C)c2ccc(OCC(=O)c3ccccc3)cc2oc1=O.
What is the InChIKey of 3-ethyl-4-methyl-7-phenacyloxychromen-2-one?
The InChIKey is OGXXCAKPMQLCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O4/c1-3-16-13(2)17-10-9-15(11-19(17)24-20(16)22)23-12-18(21)14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3.
What are the key properties of 3-ethyl-4-methyl-7-phenacyloxychromen-2-one?
3-ethyl-4-methyl-7-phenacyloxychromen-2-one has a molecular weight of 322.36 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-methyl-7-phenacyloxychromen-2-one is sourced from PubChem (CID 879355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).