methyl 4-[7-(2-chloropropanoyloxy)-2-methyl-4-oxochromen-3-yl]oxybenzoate

C21H17ClO7 — CID 110274745

IUPACmethyl 4-[7-(2-chloropropanoyloxy)-2-methyl-4-oxochromen-3-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2c(C)oc3cc(OC(=O)C(C)Cl)ccc3c2=O)cc1
InChIInChI=1S/C21H17ClO7/c1-11(22)20(24)29-15-8-9-16-17(10-15)27-12(2)19(18(16)23)28-14-6-4-13(5-7-14)21(25)26-3/h4-11H,1-3H3
InChIKeyYVFFXUJPZUFWFV-UHFFFAOYSA-N
MW416.81 g/mol
LogP4.21
Rot. Bonds5

About methyl 4-[7-(2-chloropropanoyloxy)-2-methyl-4-oxochromen-3-yl]oxybenzoate

methyl 4-[7-(2-chloropropanoyloxy)-2-methyl-4-oxochromen-3-yl]oxybenzoate (PubChem CID 110274745) has the molecular formula C21H17ClO7 and a molecular weight of 416.81 g/mol. Its IUPAC name is methyl 4-[7-(2-chloropropanoyloxy)-2-methyl-4-oxochromen-3-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 4-[7-(2-chloropropanoyloxy)-2-methyl-4-oxochromen-3-yl]oxybenzoate
PubChem CID110274745
Molecular FormulaC21H17ClO7
Molecular Weight416.81 g/mol
Exact Mass416.07
IUPAC Namemethyl 4-[7-(2-chloropropanoyloxy)-2-methyl-4-oxochromen-3-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2c(C)oc3cc(OC(=O)C(C)Cl)ccc3c2=O)cc1
InChIInChI=1S/C21H17ClO7/c1-11(22)20(24)29-15-8-9-16-17(10-15)27-12(2)19(18(16)23)28-14-6-4-13(5-7-14)21(25)26-3/h4-11H,1-3H3
InChIKeyYVFFXUJPZUFWFV-UHFFFAOYSA-N
XLogP4.21
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.81
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-methyl-4-oxo-7-[2-(2,3,4,5,6-pentafluorophenoxy)propanoyloxy]chromen-3-yl]oxybenzoate
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CID 1286937
[3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl] 4-[hydroxy(oxido)amino]benzoate
CID 163152229
methyl 4-(5,7-diacetyloxy-2-methyl-4-oxochromen-3-yl)oxybenzoate
CID 1190050
methyl 4-[7-(1-methoxy-1-oxopropan-2-yl)oxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 110275224
[3-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl] 2-chloro-2-phenylacetate
CID 110274429
N-hydroxy-4-[[3-(4-methoxycarbonylphenoxy)-2-methyl-4-oxochromen-7-yl]oxymethyl]benzeneamine oxide
CID 163141415
[2-methyl-4-oxo-3-(4-propoxycarbonylphenoxy)chromen-7-yl] 5-chloro-1-benzofuran-2-carboxylate
CID 95398357
[3-(4-ethoxycarbonylphenoxy)-2-methyl-4-oxochromen-7-yl] morpholine-4-carboxylate
CID 2008973
methyl 4-[7-(4-fluorobenzoyl)oxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 2017757
ethyl 4-[2-methyl-7-[(4-methylphenyl)methoxy]-4-oxochromen-3-yl]oxybenzoate
CID 2000239
ethyl (2R)-2-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxypropanoate
CID 981923

Frequently Asked Questions

What is the IUPAC name of methyl 4-[7-(2-chloropropanoyloxy)-2-methyl-4-oxochromen-3-yl]oxybenzoate?
The IUPAC name of methyl 4-[7-(2-chloropropanoyloxy)-2-methyl-4-oxochromen-3-yl]oxybenzoate (CID 110274745) is methyl 4-[7-(2-chloropropanoyloxy)-2-methyl-4-oxochromen-3-yl]oxybenzoate.
What is the SMILES notation for methyl 4-[7-(2-chloropropanoyloxy)-2-methyl-4-oxochromen-3-yl]oxybenzoate?
The canonical SMILES for methyl 4-[7-(2-chloropropanoyloxy)-2-methyl-4-oxochromen-3-yl]oxybenzoate is COC(=O)c1ccc(Oc2c(C)oc3cc(OC(=O)C(C)Cl)ccc3c2=O)cc1.
What is the InChIKey of methyl 4-[7-(2-chloropropanoyloxy)-2-methyl-4-oxochromen-3-yl]oxybenzoate?
The InChIKey is YVFFXUJPZUFWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClO7/c1-11(22)20(24)29-15-8-9-16-17(10-15)27-12(2)19(18(16)23)28-14-6-4-13(5-7-14)21(25)26-3/h4-11H,1-3H3.
What are the key properties of methyl 4-[7-(2-chloropropanoyloxy)-2-methyl-4-oxochromen-3-yl]oxybenzoate?
methyl 4-[7-(2-chloropropanoyloxy)-2-methyl-4-oxochromen-3-yl]oxybenzoate has a molecular weight of 416.81 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[7-(2-chloropropanoyloxy)-2-methyl-4-oxochromen-3-yl]oxybenzoate is sourced from PubChem (CID 110274745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).