3-ethyl-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methylchromen-2-one

C21H20O5 — CID 1307332

IUPAC3-ethyl-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methylchromen-2-one
SMILESCCc1c(C)c2ccc(OCC(=O)c3cccc(OC)c3)cc2oc1=O
InChIInChI=1S/C21H20O5/c1-4-17-13(2)18-9-8-16(11-20(18)26-21(17)23)25-12-19(22)14-6-5-7-15(10-14)24-3/h5-11H,4,12H2,1-3H3
InChIKeyUMKTWDWUHKAZIE-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.93
Rot. Bonds6

About 3-ethyl-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methylchromen-2-one

3-ethyl-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methylchromen-2-one (PubChem CID 1307332) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is 3-ethyl-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name3-ethyl-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methylchromen-2-one
PubChem CID1307332
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Name3-ethyl-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methylchromen-2-one
SMILESCCc1c(C)c2ccc(OCC(=O)c3cccc(OC)c3)cc2oc1=O
InChIInChI=1S/C21H20O5/c1-4-17-13(2)18-9-8-16(11-20(18)26-21(17)23)25-12-19(22)14-6-5-7-15(10-14)24-3/h5-11H,4,12H2,1-3H3
InChIKeyUMKTWDWUHKAZIE-UHFFFAOYSA-N
XLogP3.93
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 ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-4-methyl-7-phenacyloxychromen-2-one
CID 879355
3-[2-(3-methoxyphenyl)-2-oxoethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 2290973
3-[2-(3-methoxyphenyl)-2-oxoethoxy]-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
CID 1304018
3-[7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid
CID 135373412
3-bromo-4-methyl-7-phenacyloxychromen-2-one
CID 46197762
3-benzyl-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4,8-dimethylchromen-2-one
CID 1306509
(3,4-dimethyl-2-oxochromen-7-yl) 3-methoxybenzoate
CID 906943
8-methoxy-3-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methylbenzo[c]chromen-6-one
CID 1322249
3-ethyl-4-methyl-7-(2-methylpropoxy)chromen-2-one
CID 4081676
2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxyacetic acid
CID 725775
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[(3-methoxyphenyl)methyl]propanamide
CID 4914211
3-(2-aminoethyl)-7-methoxy-4-methylchromen-2-one
CID 129053570

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methylchromen-2-one?
The IUPAC name of 3-ethyl-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methylchromen-2-one (CID 1307332) is 3-ethyl-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methylchromen-2-one.
What is the SMILES notation for 3-ethyl-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methylchromen-2-one?
The canonical SMILES for 3-ethyl-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methylchromen-2-one is CCc1c(C)c2ccc(OCC(=O)c3cccc(OC)c3)cc2oc1=O.
What is the InChIKey of 3-ethyl-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methylchromen-2-one?
The InChIKey is UMKTWDWUHKAZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O5/c1-4-17-13(2)18-9-8-16(11-20(18)26-21(17)23)25-12-19(22)14-6-5-7-15(10-14)24-3/h5-11H,4,12H2,1-3H3.
What are the key properties of 3-ethyl-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methylchromen-2-one?
3-ethyl-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methylchromen-2-one has a molecular weight of 352.39 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methylchromen-2-one is sourced from PubChem (CID 1307332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).