methyl 6-acetyl-2-methoxy-3-phenylmethoxybenzoate

C18H18O5 — CID 91864043

IUPACmethyl 6-acetyl-2-methoxy-3-phenylmethoxybenzoate
SMILESCOC(=O)c1c(C(C)=O)ccc(OCc2ccccc2)c1OC
InChIInChI=1S/C18H18O5/c1-12(19)14-9-10-15(17(21-2)16(14)18(20)22-3)23-11-13-7-5-4-6-8-13/h4-10H,11H2,1-3H3
InChIKeyUOFNKTWRJSHPAL-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.26
Rot. Bonds6

About methyl 6-acetyl-2-methoxy-3-phenylmethoxybenzoate

methyl 6-acetyl-2-methoxy-3-phenylmethoxybenzoate (PubChem CID 91864043) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is methyl 6-acetyl-2-methoxy-3-phenylmethoxybenzoate.

Molecular Properties

Compound Namemethyl 6-acetyl-2-methoxy-3-phenylmethoxybenzoate
PubChem CID91864043
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Namemethyl 6-acetyl-2-methoxy-3-phenylmethoxybenzoate
SMILESCOC(=O)c1c(C(C)=O)ccc(OCc2ccccc2)c1OC
InChIInChI=1S/C18H18O5/c1-12(19)14-9-10-15(17(21-2)16(14)18(20)22-3)23-11-13-7-5-4-6-8-13/h4-10H,11H2,1-3H3
InChIKeyUOFNKTWRJSHPAL-UHFFFAOYSA-N
XLogP3.26
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-acetyl-2-fluoro-3-phenylmethoxybenzoic acid
CID 91863726
dimethyl 4-phenylmethoxy-3-(5-phenylpentoxy)benzene-1,2-dicarboxylate
CID 139783989
dimethyl 8-hydroxy-3,4-dimethoxy-2-phenylmethoxynaphthalene-1,7-dicarboxylate
CID 67945020
methyl 3-acetyl-4-phenylmethoxybenzoate
CID 22101033
ethyl 6-acetyl-2-fluoro-3-phenylmethoxybenzoate
CID 91864113
ethyl 6-acetyl-2-methyl-3-phenylmethoxybenzoate
CID 91864126
methyl 4-phenylmethoxy-1-benzofuran-7-carboxylate
CID 142441350
dimethyl 3,4-bis[(3-hydroxyphenyl)methoxy]benzene-1,2-dicarboxylate
CID 139783928
methyl 2-methoxy-8-phenylmethoxyquinoline-5-carboxylate
CID 67364544
methyl 3-hydroxy-2-methyl-4-phenylmethoxybenzoate
CID 141491385
methyl 2-[[4-[(2-acetylphenoxy)methyl]phenyl]methoxy]benzoate
CID 59575964
1-(2,3,6-trimethoxy-4-phenylmethoxyphenyl)ethanone
CID 139365460

Frequently Asked Questions

What is the IUPAC name of methyl 6-acetyl-2-methoxy-3-phenylmethoxybenzoate?
The IUPAC name of methyl 6-acetyl-2-methoxy-3-phenylmethoxybenzoate (CID 91864043) is methyl 6-acetyl-2-methoxy-3-phenylmethoxybenzoate.
What is the SMILES notation for methyl 6-acetyl-2-methoxy-3-phenylmethoxybenzoate?
The canonical SMILES for methyl 6-acetyl-2-methoxy-3-phenylmethoxybenzoate is COC(=O)c1c(C(C)=O)ccc(OCc2ccccc2)c1OC.
What is the InChIKey of methyl 6-acetyl-2-methoxy-3-phenylmethoxybenzoate?
The InChIKey is UOFNKTWRJSHPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5/c1-12(19)14-9-10-15(17(21-2)16(14)18(20)22-3)23-11-13-7-5-4-6-8-13/h4-10H,11H2,1-3H3.
What are the key properties of methyl 6-acetyl-2-methoxy-3-phenylmethoxybenzoate?
methyl 6-acetyl-2-methoxy-3-phenylmethoxybenzoate has a molecular weight of 314.34 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-acetyl-2-methoxy-3-phenylmethoxybenzoate is sourced from PubChem (CID 91864043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).