7-methyl-5-[(2S)-3-oxobutan-2-yl]oxy-4-phenylchromen-2-one

C20H18O4 — CID 2325275

IUPAC7-methyl-5-[(2S)-3-oxobutan-2-yl]oxy-4-phenylchromen-2-one
SMILESCC(=O)[C@H](C)Oc1cc(C)cc2oc(=O)cc(-c3ccccc3)c12
InChIInChI=1S/C20H18O4/c1-12-9-17(23-14(3)13(2)21)20-16(15-7-5-4-6-8-15)11-19(22)24-18(20)10-12/h4-11,14H,1-3H3/t14-/m0/s1
InChIKeyVBIGMIPVNCPKTE-AWEZNQCLSA-N
MW322.36 g/mol
LogP4.12
Rot. Bonds4

About 7-methyl-5-[(2S)-3-oxobutan-2-yl]oxy-4-phenylchromen-2-one

7-methyl-5-[(2S)-3-oxobutan-2-yl]oxy-4-phenylchromen-2-one (PubChem CID 2325275) has the molecular formula C20H18O4 and a molecular weight of 322.36 g/mol. Its IUPAC name is 7-methyl-5-[(2S)-3-oxobutan-2-yl]oxy-4-phenylchromen-2-one.

Molecular Properties

Compound Name7-methyl-5-[(2S)-3-oxobutan-2-yl]oxy-4-phenylchromen-2-one
PubChem CID2325275
Molecular FormulaC20H18O4
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Name7-methyl-5-[(2S)-3-oxobutan-2-yl]oxy-4-phenylchromen-2-one
SMILESCC(=O)[C@H](C)Oc1cc(C)cc2oc(=O)cc(-c3ccccc3)c12
InChIInChI=1S/C20H18O4/c1-12-9-17(23-14(3)13(2)21)20-16(15-7-5-4-6-8-15)11-19(22)24-18(20)10-12/h4-11,14H,1-3H3/t14-/m0/s1
InChIKeyVBIGMIPVNCPKTE-AWEZNQCLSA-N
XLogP4.12
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 54.12
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

ethyl (2S)-2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxypropanoate
CID 982342
methyl (2R)-2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxy-2-phenylacetate
CID 1304742
4-ethyl-7-methyl-5-[(2S)-3-oxobutan-2-yl]oxychromen-2-one
CID 701525
propan-2-yl 2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxyacetate
CID 2888651
ethyl (2R)-2-[5-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-2-oxo-4-phenylchromen-7-yl]oxypropanoate
CID 1232628
7-methyl-5-[(2S)-3-oxobutan-2-yl]oxy-4-propylchromen-2-one
CID 933118
methyl (2R)-2-[5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxy-2-oxo-4-phenylchromen-7-yl]oxypropanoate
CID 986794
ethyl (2R)-2-[4-(4-fluorophenyl)-7-methyl-2-oxochromen-5-yl]oxypropanoate
CID 167498740
7-[(2R)-3-oxobutan-2-yl]oxy-4-phenylchromen-2-one
CID 2325271
5-(2-chloroprop-2-enoxy)-7-methyl-4-phenylchromen-2-one
CID 807140
4,7-dimethyl-5-[(2R)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]oxychromen-2-one
CID 7643801
methyl 2-(4,7-dimethyl-2-oxochromen-5-yl)oxypropanoate
CID 2945654

Frequently Asked Questions

What is the IUPAC name of 7-methyl-5-[(2S)-3-oxobutan-2-yl]oxy-4-phenylchromen-2-one?
The IUPAC name of 7-methyl-5-[(2S)-3-oxobutan-2-yl]oxy-4-phenylchromen-2-one (CID 2325275) is 7-methyl-5-[(2S)-3-oxobutan-2-yl]oxy-4-phenylchromen-2-one.
What is the SMILES notation for 7-methyl-5-[(2S)-3-oxobutan-2-yl]oxy-4-phenylchromen-2-one?
The canonical SMILES for 7-methyl-5-[(2S)-3-oxobutan-2-yl]oxy-4-phenylchromen-2-one is CC(=O)[C@H](C)Oc1cc(C)cc2oc(=O)cc(-c3ccccc3)c12.
What is the InChIKey of 7-methyl-5-[(2S)-3-oxobutan-2-yl]oxy-4-phenylchromen-2-one?
The InChIKey is VBIGMIPVNCPKTE-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H18O4/c1-12-9-17(23-14(3)13(2)21)20-16(15-7-5-4-6-8-15)11-19(22)24-18(20)10-12/h4-11,14H,1-3H3/t14-/m0/s1.
What are the key properties of 7-methyl-5-[(2S)-3-oxobutan-2-yl]oxy-4-phenylchromen-2-one?
7-methyl-5-[(2S)-3-oxobutan-2-yl]oxy-4-phenylchromen-2-one has a molecular weight of 322.36 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-5-[(2S)-3-oxobutan-2-yl]oxy-4-phenylchromen-2-one is sourced from PubChem (CID 2325275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).