3,4,7-trimethyl-5-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-2-one

C21H20O4 — CID 938511

IUPAC3,4,7-trimethyl-5-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-2-one
SMILESCc1cc(O[C@@H](C)C(=O)c2ccccc2)c2c(C)c(C)c(=O)oc2c1
InChIInChI=1S/C21H20O4/c1-12-10-17(19-13(2)14(3)21(23)25-18(19)11-12)24-15(4)20(22)16-8-6-5-7-9-16/h5-11,15H,1-4H3/t15-/m0/s1
InChIKeyFTRGKXDQXIEDQM-HNNXBMFYSA-N
MW336.39 g/mol
LogP4.37
Rot. Bonds4

About 3,4,7-trimethyl-5-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-2-one

3,4,7-trimethyl-5-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-2-one (PubChem CID 938511) has the molecular formula C21H20O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is 3,4,7-trimethyl-5-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-2-one.

Molecular Properties

Compound Name3,4,7-trimethyl-5-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-2-one
PubChem CID938511
Molecular FormulaC21H20O4
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC Name3,4,7-trimethyl-5-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-2-one
SMILESCc1cc(O[C@@H](C)C(=O)c2ccccc2)c2c(C)c(C)c(=O)oc2c1
InChIInChI=1S/C21H20O4/c1-12-10-17(19-13(2)14(3)21(23)25-18(19)11-12)24-15(4)20(22)16-8-6-5-7-9-16/h5-11,15H,1-4H3/t15-/m0/s1
InChIKeyFTRGKXDQXIEDQM-HNNXBMFYSA-N
XLogP4.37
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.37
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

methyl 2-phenyl-2-(3,4,7-trimethyl-2-oxochromen-5-yl)oxyacetate
CID 2939978
(2S)-2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxypropanoic acid
CID 1342333
2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoic acid
CID 2771991
methyl 2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoate
CID 2867068
methyl (2R)-2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoate
CID 854485
7-methyl-5-[(2S)-3-oxobutan-2-yl]oxy-4-phenylchromen-2-one
CID 2325275
5-[1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]oxy-3,4,7-trimethylchromen-2-one
CID 171916302
ethyl (2S)-2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxypropanoate
CID 982342
methyl (2R)-2-(4,7-dimethyl-2-oxochromen-5-yl)oxypropanoate
CID 969730
methyl 2-(4,7-dimethyl-2-oxochromen-5-yl)oxypropanoate
CID 2945654
6,7-dimethyl-2-(4-methylphenyl)-3-(1-oxo-1-phenylpropan-2-yl)oxychromen-4-one
CID 20999491
5-[2-(4-bromophenyl)-2-oxoethoxy]-3,4,7-trimethylchromen-2-one
CID 3710659

Frequently Asked Questions

What is the IUPAC name of 3,4,7-trimethyl-5-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-2-one?
The IUPAC name of 3,4,7-trimethyl-5-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-2-one (CID 938511) is 3,4,7-trimethyl-5-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-2-one.
What is the SMILES notation for 3,4,7-trimethyl-5-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-2-one?
The canonical SMILES for 3,4,7-trimethyl-5-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-2-one is Cc1cc(O[C@@H](C)C(=O)c2ccccc2)c2c(C)c(C)c(=O)oc2c1.
What is the InChIKey of 3,4,7-trimethyl-5-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-2-one?
The InChIKey is FTRGKXDQXIEDQM-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H20O4/c1-12-10-17(19-13(2)14(3)21(23)25-18(19)11-12)24-15(4)20(22)16-8-6-5-7-9-16/h5-11,15H,1-4H3/t15-/m0/s1.
What are the key properties of 3,4,7-trimethyl-5-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-2-one?
3,4,7-trimethyl-5-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-2-one has a molecular weight of 336.39 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,7-trimethyl-5-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-2-one is sourced from PubChem (CID 938511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).