(4,8-dimethyl-2-oxochromen-7-yl) 2-(4-propanoylphenoxy)acetate

C22H20O6 — CID 7917092

IUPAC(4,8-dimethyl-2-oxochromen-7-yl) 2-(4-propanoylphenoxy)acetate
SMILESCCC(=O)c1ccc(OCC(=O)Oc2ccc3c(C)cc(=O)oc3c2C)cc1
InChIInChI=1S/C22H20O6/c1-4-18(23)15-5-7-16(8-6-15)26-12-21(25)27-19-10-9-17-13(2)11-20(24)28-22(17)14(19)3/h5-11H,4,12H2,1-3H3
InChIKeyLRCOKATWDWYURP-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.99
Rot. Bonds6

About (4,8-dimethyl-2-oxochromen-7-yl) 2-(4-propanoylphenoxy)acetate

(4,8-dimethyl-2-oxochromen-7-yl) 2-(4-propanoylphenoxy)acetate (PubChem CID 7917092) has the molecular formula C22H20O6 and a molecular weight of 380.40 g/mol. Its IUPAC name is (4,8-dimethyl-2-oxochromen-7-yl) 2-(4-propanoylphenoxy)acetate.

Molecular Properties

Compound Name(4,8-dimethyl-2-oxochromen-7-yl) 2-(4-propanoylphenoxy)acetate
PubChem CID7917092
Molecular FormulaC22H20O6
Molecular Weight380.40 g/mol
Exact Mass380.13
IUPAC Name(4,8-dimethyl-2-oxochromen-7-yl) 2-(4-propanoylphenoxy)acetate
SMILESCCC(=O)c1ccc(OCC(=O)Oc2ccc3c(C)cc(=O)oc3c2C)cc1
InChIInChI=1S/C22H20O6/c1-4-18(23)15-5-7-16(8-6-15)26-12-21(25)27-19-10-9-17-13(2)11-20(24)28-22(17)14(19)3/h5-11H,4,12H2,1-3H3
InChIKeyLRCOKATWDWYURP-UHFFFAOYSA-N
XLogP3.99
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 ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4,8-dimethyl-2-oxochromen-7-yl) 2-(4-chloro-3-methylphenoxy)acetate
CID 7917090
(4,8-dimethyl-2-oxochromen-7-yl) 2-(2-chlorophenoxy)acetate
CID 8781718
(8-acetyl-4-methyl-2-oxochromen-7-yl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 19172544
(8-acetyl-4-methyl-2-oxochromen-7-yl) 2-(3-methylphenoxy)acetate
CID 19172547
4,8-dimethyl-7-(3-oxobutan-2-yloxy)chromen-2-one
CID 4914824
benzyl 2-(4,8-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 974991
(4-acetylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7741120
(4,8-dimethyl-2-oxochromen-7-yl) 4-nitrobenzoate
CID 7917022
ethyl 2-(4-methyl-2-oxo-8-propanoylchromen-7-yl)oxypropanoate
CID 4203795
(3-methylphenyl) 2-(4-propanoylphenoxy)acetate
CID 78776923
(2,4-dichlorophenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 8778362
(3,5-dimethoxyphenyl) 2-(4-propanoylphenoxy)acetate
CID 8758809

Frequently Asked Questions

What is the IUPAC name of (4,8-dimethyl-2-oxochromen-7-yl) 2-(4-propanoylphenoxy)acetate?
The IUPAC name of (4,8-dimethyl-2-oxochromen-7-yl) 2-(4-propanoylphenoxy)acetate (CID 7917092) is (4,8-dimethyl-2-oxochromen-7-yl) 2-(4-propanoylphenoxy)acetate.
What is the SMILES notation for (4,8-dimethyl-2-oxochromen-7-yl) 2-(4-propanoylphenoxy)acetate?
The canonical SMILES for (4,8-dimethyl-2-oxochromen-7-yl) 2-(4-propanoylphenoxy)acetate is CCC(=O)c1ccc(OCC(=O)Oc2ccc3c(C)cc(=O)oc3c2C)cc1.
What is the InChIKey of (4,8-dimethyl-2-oxochromen-7-yl) 2-(4-propanoylphenoxy)acetate?
The InChIKey is LRCOKATWDWYURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O6/c1-4-18(23)15-5-7-16(8-6-15)26-12-21(25)27-19-10-9-17-13(2)11-20(24)28-22(17)14(19)3/h5-11H,4,12H2,1-3H3.
What are the key properties of (4,8-dimethyl-2-oxochromen-7-yl) 2-(4-propanoylphenoxy)acetate?
(4,8-dimethyl-2-oxochromen-7-yl) 2-(4-propanoylphenoxy)acetate has a molecular weight of 380.40 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,8-dimethyl-2-oxochromen-7-yl) 2-(4-propanoylphenoxy)acetate is sourced from PubChem (CID 7917092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).