(7-methyl-2-oxochromen-4-yl)methyl 2-(3-acetylphenoxy)acetate

C21H18O6 — CID 7902974

IUPAC(7-methyl-2-oxochromen-4-yl)methyl 2-(3-acetylphenoxy)acetate
SMILESCC(=O)c1cccc(OCC(=O)OCc2cc(=O)oc3cc(C)ccc23)c1
InChIInChI=1S/C21H18O6/c1-13-6-7-18-16(10-20(23)27-19(18)8-13)11-26-21(24)12-25-17-5-3-4-15(9-17)14(2)22/h3-10H,11-12H2,1-2H3
InChIKeyLXPKMHUELWHQPP-UHFFFAOYSA-N
MW366.37 g/mol
LogP3.43
Rot. Bonds6

About (7-methyl-2-oxochromen-4-yl)methyl 2-(3-acetylphenoxy)acetate

(7-methyl-2-oxochromen-4-yl)methyl 2-(3-acetylphenoxy)acetate (PubChem CID 7902974) has the molecular formula C21H18O6 and a molecular weight of 366.37 g/mol. Its IUPAC name is (7-methyl-2-oxochromen-4-yl)methyl 2-(3-acetylphenoxy)acetate.

Molecular Properties

Compound Name(7-methyl-2-oxochromen-4-yl)methyl 2-(3-acetylphenoxy)acetate
PubChem CID7902974
Molecular FormulaC21H18O6
Molecular Weight366.37 g/mol
Exact Mass366.11
IUPAC Name(7-methyl-2-oxochromen-4-yl)methyl 2-(3-acetylphenoxy)acetate
SMILESCC(=O)c1cccc(OCC(=O)OCc2cc(=O)oc3cc(C)ccc23)c1
InChIInChI=1S/C21H18O6/c1-13-6-7-18-16(10-20(23)27-19(18)8-13)11-26-21(24)12-25-17-5-3-4-15(9-17)14(2)22/h3-10H,11-12H2,1-2H3
InChIKeyLXPKMHUELWHQPP-UHFFFAOYSA-N
XLogP3.43
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(7-methyl-2-oxochromen-4-yl)methyl 2-(2-cyanophenoxy)acetate
CID 5172794
(7-methyl-2-oxochromen-4-yl)methyl 2-(2-ethoxyphenoxy)acetate
CID 7844520
(7-methyl-2-oxochromen-4-yl)methyl 3-acetamidobenzoate
CID 2582002
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(3-fluorophenoxy)acetate
CID 8914762
(7-ethyl-2-oxochromen-4-yl)methyl 2-(3-chlorophenoxy)acetate
CID 7803829
(7-methoxy-2-oxochromen-4-yl)methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 4857472
(7-ethyl-2-oxochromen-4-yl)methyl 2-(3,5-dimethylphenoxy)acetate
CID 8911848
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 7902820
N-(3-acetylphenyl)-2-(7-methyl-2-oxochromen-4-yl)acetamide
CID 41180290
(7-methyl-2-oxochromen-4-yl)methyl 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7414844
(7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,3-dimethylphenoxy)acetate
CID 7981980
4-[(2-acetylphenoxy)methyl]-7-methylchromen-2-one
CID 7859252

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 2-(3-acetylphenoxy)acetate?
The IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 2-(3-acetylphenoxy)acetate (CID 7902974) is (7-methyl-2-oxochromen-4-yl)methyl 2-(3-acetylphenoxy)acetate.
What is the SMILES notation for (7-methyl-2-oxochromen-4-yl)methyl 2-(3-acetylphenoxy)acetate?
The canonical SMILES for (7-methyl-2-oxochromen-4-yl)methyl 2-(3-acetylphenoxy)acetate is CC(=O)c1cccc(OCC(=O)OCc2cc(=O)oc3cc(C)ccc23)c1.
What is the InChIKey of (7-methyl-2-oxochromen-4-yl)methyl 2-(3-acetylphenoxy)acetate?
The InChIKey is LXPKMHUELWHQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O6/c1-13-6-7-18-16(10-20(23)27-19(18)8-13)11-26-21(24)12-25-17-5-3-4-15(9-17)14(2)22/h3-10H,11-12H2,1-2H3.
What are the key properties of (7-methyl-2-oxochromen-4-yl)methyl 2-(3-acetylphenoxy)acetate?
(7-methyl-2-oxochromen-4-yl)methyl 2-(3-acetylphenoxy)acetate has a molecular weight of 366.37 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2-oxochromen-4-yl)methyl 2-(3-acetylphenoxy)acetate is sourced from PubChem (CID 7902974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).