methyl 2-[4-methyl-2-oxo-7-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-3-yl]acetate

C22H20O6 — CID 1307141

IUPACmethyl 2-[4-methyl-2-oxo-7-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-3-yl]acetate
SMILESCOC(=O)Cc1c(C)c2ccc(O[C@@H](C)C(=O)c3ccccc3)cc2oc1=O
InChIInChI=1S/C22H20O6/c1-13-17-10-9-16(27-14(2)21(24)15-7-5-4-6-8-15)11-19(17)28-22(25)18(13)12-20(23)26-3/h4-11,14H,12H2,1-3H3/t14-/m0/s1
InChIKeyDDYKYVBYXDYXRS-AWEZNQCLSA-N
MW380.40 g/mol
LogP3.47
Rot. Bonds6

About methyl 2-[4-methyl-2-oxo-7-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-3-yl]acetate

methyl 2-[4-methyl-2-oxo-7-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-3-yl]acetate (PubChem CID 1307141) has the molecular formula C22H20O6 and a molecular weight of 380.40 g/mol. Its IUPAC name is methyl 2-[4-methyl-2-oxo-7-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-methyl-2-oxo-7-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-3-yl]acetate
PubChem CID1307141
Molecular FormulaC22H20O6
Molecular Weight380.40 g/mol
Exact Mass380.13
IUPAC Namemethyl 2-[4-methyl-2-oxo-7-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-3-yl]acetate
SMILESCOC(=O)Cc1c(C)c2ccc(O[C@@H](C)C(=O)c3ccccc3)cc2oc1=O
InChIInChI=1S/C22H20O6/c1-13-17-10-9-16(27-14(2)21(24)15-7-5-4-6-8-15)11-19(17)28-22(25)18(13)12-20(23)26-3/h4-11,14H,12H2,1-3H3/t14-/m0/s1
InChIKeyDDYKYVBYXDYXRS-AWEZNQCLSA-N
XLogP3.47
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[4-methyl-2-oxo-7-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-3-yl]acetate with MolForge

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Related Compounds

methyl (2R)-2-[3-(2-methoxy-2-oxoethyl)-4-methyl-2-oxochromen-7-yl]oxypropanoate
CID 907412
methyl 2-[4-methyl-2-oxo-7-[(2R)-3-oxobutan-2-yl]oxychromen-3-yl]acetate
CID 906861
methyl 2-(7-amino-4-methyl-2-oxochromen-3-yl)acetate
CID 86668467
2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxypropanoic acid
CID 3645981
(2R)-2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxypropanoic acid
CID 701615
methyl 2-[7-[(4-bromophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetate
CID 1307271
methyl 2-[7-[2-(diethylamino)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]acetate
CID 1297076
(2S)-2-[4-methyl-3-(2-methylpropyl)-2-oxochromen-7-yl]oxypropanoate
CID 6922533
2-[4-methyl-3-(2-methylpropyl)-2-oxochromen-7-yl]oxypropanoate
CID 3706072
N-(2-hydroxy-2-phenylethyl)-2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 4838654
(3-benzyl-4-methyl-2-oxochromen-7-yl) benzoate
CID 1325092
3-ethyl-4-methyl-7-phenacyloxychromen-2-one
CID 879355

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-methyl-2-oxo-7-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-3-yl]acetate?
The IUPAC name of methyl 2-[4-methyl-2-oxo-7-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-3-yl]acetate (CID 1307141) is methyl 2-[4-methyl-2-oxo-7-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-3-yl]acetate.
What is the SMILES notation for methyl 2-[4-methyl-2-oxo-7-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-3-yl]acetate?
The canonical SMILES for methyl 2-[4-methyl-2-oxo-7-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-3-yl]acetate is COC(=O)Cc1c(C)c2ccc(O[C@@H](C)C(=O)c3ccccc3)cc2oc1=O.
What is the InChIKey of methyl 2-[4-methyl-2-oxo-7-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-3-yl]acetate?
The InChIKey is DDYKYVBYXDYXRS-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H20O6/c1-13-17-10-9-16(27-14(2)21(24)15-7-5-4-6-8-15)11-19(17)28-22(25)18(13)12-20(23)26-3/h4-11,14H,12H2,1-3H3/t14-/m0/s1.
What are the key properties of methyl 2-[4-methyl-2-oxo-7-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-3-yl]acetate?
methyl 2-[4-methyl-2-oxo-7-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-3-yl]acetate has a molecular weight of 380.40 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-methyl-2-oxo-7-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-3-yl]acetate is sourced from PubChem (CID 1307141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).