methyl 4-(5,7-diacetyloxy-2-methyl-4-oxochromen-3-yl)oxybenzoate

C22H18O9 — CID 1190050

IUPACmethyl 4-(5,7-diacetyloxy-2-methyl-4-oxochromen-3-yl)oxybenzoate
SMILESCOC(=O)c1ccc(Oc2c(C)oc3cc(OC(C)=O)cc(OC(C)=O)c3c2=O)cc1
InChIInChI=1S/C22H18O9/c1-11-21(31-15-7-5-14(6-8-15)22(26)27-4)20(25)19-17(28-11)9-16(29-12(2)23)10-18(19)30-13(3)24/h5-10H,1-4H3
InChIKeyMXDYYFHCHZXXMS-UHFFFAOYSA-N
MW426.38 g/mol
LogP3.53
Rot. Bonds5

About methyl 4-(5,7-diacetyloxy-2-methyl-4-oxochromen-3-yl)oxybenzoate

methyl 4-(5,7-diacetyloxy-2-methyl-4-oxochromen-3-yl)oxybenzoate (PubChem CID 1190050) has the molecular formula C22H18O9 and a molecular weight of 426.38 g/mol. Its IUPAC name is methyl 4-(5,7-diacetyloxy-2-methyl-4-oxochromen-3-yl)oxybenzoate.

Molecular Properties

Compound Namemethyl 4-(5,7-diacetyloxy-2-methyl-4-oxochromen-3-yl)oxybenzoate
PubChem CID1190050
Molecular FormulaC22H18O9
Molecular Weight426.38 g/mol
Exact Mass426.10
IUPAC Namemethyl 4-(5,7-diacetyloxy-2-methyl-4-oxochromen-3-yl)oxybenzoate
SMILESCOC(=O)c1ccc(Oc2c(C)oc3cc(OC(C)=O)cc(OC(C)=O)c3c2=O)cc1
InChIInChI=1S/C22H18O9/c1-11-21(31-15-7-5-14(6-8-15)22(26)27-4)20(25)19-17(28-11)9-16(29-12(2)23)10-18(19)30-13(3)24/h5-10H,1-4H3
InChIKeyMXDYYFHCHZXXMS-UHFFFAOYSA-N
XLogP3.53
TPSA118.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.38
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(6,8-diacetyloxy-9-oxoxanthen-3-yl) acetate
CID 70687596
methyl 4-[7-(2-chloropropanoyloxy)-2-methyl-4-oxochromen-3-yl]oxybenzoate
CID 110274745
methyl 4-[(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxymethyl]benzoate
CID 1286937
methyl 4-[2-methyl-4-oxo-7-[2-(2,3,4,5,6-pentafluorophenoxy)propanoyloxy]chromen-3-yl]oxybenzoate
CID 110274143
[3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl] 4-[hydroxy(oxido)amino]benzoate
CID 163152229
N-hydroxy-4-[[3-(4-methoxycarbonylphenoxy)-2-methyl-4-oxochromen-7-yl]oxymethyl]benzeneamine oxide
CID 163141415
methyl 4-[[5,8,11,20-tetrakis(4-methoxycarbonylphenoxy)-2-hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaenyl]oxy]benzoate
CID 44542692
[1-acetyloxy-7-(bromomethyl)-9-oxoxanthen-3-yl] acetate
CID 10982355
[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-6-[5,7-diacetyloxy-2-(4-acetyloxyphenyl)-4-oxochromen-3-yl]oxy-2-(2-oxopropyl)oxan-3-yl] acetate
CID 45270097
(1-acetyloxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) acetate
CID 854332
(5-acetyloxy-2-oxochromen-7-yl) acetate
CID 850911
[3-acetyloxy-7-(4-bromophenoxy)-4-oxochromen-5-yl] acetate
CID 23848790

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5,7-diacetyloxy-2-methyl-4-oxochromen-3-yl)oxybenzoate?
The IUPAC name of methyl 4-(5,7-diacetyloxy-2-methyl-4-oxochromen-3-yl)oxybenzoate (CID 1190050) is methyl 4-(5,7-diacetyloxy-2-methyl-4-oxochromen-3-yl)oxybenzoate.
What is the SMILES notation for methyl 4-(5,7-diacetyloxy-2-methyl-4-oxochromen-3-yl)oxybenzoate?
The canonical SMILES for methyl 4-(5,7-diacetyloxy-2-methyl-4-oxochromen-3-yl)oxybenzoate is COC(=O)c1ccc(Oc2c(C)oc3cc(OC(C)=O)cc(OC(C)=O)c3c2=O)cc1.
What is the InChIKey of methyl 4-(5,7-diacetyloxy-2-methyl-4-oxochromen-3-yl)oxybenzoate?
The InChIKey is MXDYYFHCHZXXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O9/c1-11-21(31-15-7-5-14(6-8-15)22(26)27-4)20(25)19-17(28-11)9-16(29-12(2)23)10-18(19)30-13(3)24/h5-10H,1-4H3.
What are the key properties of methyl 4-(5,7-diacetyloxy-2-methyl-4-oxochromen-3-yl)oxybenzoate?
methyl 4-(5,7-diacetyloxy-2-methyl-4-oxochromen-3-yl)oxybenzoate has a molecular weight of 426.38 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5,7-diacetyloxy-2-methyl-4-oxochromen-3-yl)oxybenzoate is sourced from PubChem (CID 1190050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).