4-ethyl-8-methyl-7-[(1R)-1-phenylethoxy]chromen-2-one

C20H20O3 — CID 799848

IUPAC4-ethyl-8-methyl-7-[(1R)-1-phenylethoxy]chromen-2-one
SMILESCCc1cc(=O)oc2c(C)c(O[C@H](C)c3ccccc3)ccc12
InChIInChI=1S/C20H20O3/c1-4-15-12-19(21)23-20-13(2)18(11-10-17(15)20)22-14(3)16-8-6-5-7-9-16/h5-12,14H,4H2,1-3H3/t14-/m1/s1
InChIKeyRABXXUGGHDODMY-CQSZACIVSA-N
MW308.38 g/mol
LogP4.80
Rot. Bonds4

About 4-ethyl-8-methyl-7-[(1R)-1-phenylethoxy]chromen-2-one

4-ethyl-8-methyl-7-[(1R)-1-phenylethoxy]chromen-2-one (PubChem CID 799848) has the molecular formula C20H20O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is 4-ethyl-8-methyl-7-[(1R)-1-phenylethoxy]chromen-2-one.

Molecular Properties

Compound Name4-ethyl-8-methyl-7-[(1R)-1-phenylethoxy]chromen-2-one
PubChem CID799848
Molecular FormulaC20H20O3
Molecular Weight308.38 g/mol
Exact Mass308.14
IUPAC Name4-ethyl-8-methyl-7-[(1R)-1-phenylethoxy]chromen-2-one
SMILESCCc1cc(=O)oc2c(C)c(O[C@H](C)c3ccccc3)ccc12
InChIInChI=1S/C20H20O3/c1-4-15-12-19(21)23-20-13(2)18(11-10-17(15)20)22-14(3)16-8-6-5-7-9-16/h5-12,14H,4H2,1-3H3/t14-/m1/s1
InChIKeyRABXXUGGHDODMY-CQSZACIVSA-N
XLogP4.80
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-8-methyl-7-(1-phenylethoxy)chromen-2-one
CID 54719972
6-chloro-4-ethyl-7-[(1R)-1-phenylethoxy]chromen-2-one
CID 7375637
6-chloro-4-ethyl-7-(1-phenylethoxy)chromen-2-one
CID 2917581
methyl (2S)-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate
CID 7345361
4-ethyl-7-[(2-fluorophenyl)methoxy]-8-methylchromen-2-one
CID 881970
(2R)-2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxy-N-(pyridin-2-ylmethyl)propanamide
CID 7632625
(2S)-2-[[(2S)-2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]hexanoic acid
CID 6351192
2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetamide
CID 770817
(2R)-2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxy-2-phenylacetic acid
CID 978425
(2S)-2-(4,8-dimethyl-2-oxochromen-7-yl)oxy-N-[(2R)-2-hydroxy-2-phenylethyl]propanamide
CID 40634128
(2R)-2-[[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylpentanoic acid
CID 44667762
(4-ethyl-8-methyl-2-oxochromen-7-yl) furan-2-carboxylate
CID 905836

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-8-methyl-7-[(1R)-1-phenylethoxy]chromen-2-one?
The IUPAC name of 4-ethyl-8-methyl-7-[(1R)-1-phenylethoxy]chromen-2-one (CID 799848) is 4-ethyl-8-methyl-7-[(1R)-1-phenylethoxy]chromen-2-one.
What is the SMILES notation for 4-ethyl-8-methyl-7-[(1R)-1-phenylethoxy]chromen-2-one?
The canonical SMILES for 4-ethyl-8-methyl-7-[(1R)-1-phenylethoxy]chromen-2-one is CCc1cc(=O)oc2c(C)c(O[C@H](C)c3ccccc3)ccc12.
What is the InChIKey of 4-ethyl-8-methyl-7-[(1R)-1-phenylethoxy]chromen-2-one?
The InChIKey is RABXXUGGHDODMY-CQSZACIVSA-N. The full InChI is InChI=1S/C20H20O3/c1-4-15-12-19(21)23-20-13(2)18(11-10-17(15)20)22-14(3)16-8-6-5-7-9-16/h5-12,14H,4H2,1-3H3/t14-/m1/s1.
What are the key properties of 4-ethyl-8-methyl-7-[(1R)-1-phenylethoxy]chromen-2-one?
4-ethyl-8-methyl-7-[(1R)-1-phenylethoxy]chromen-2-one has a molecular weight of 308.38 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-8-methyl-7-[(1R)-1-phenylethoxy]chromen-2-one is sourced from PubChem (CID 799848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).