[4-(2-methoxy-2-oxoethyl)phenyl] 3,4-dimethoxybenzoate

C18H18O6 — CID 51536723

IUPAC[4-(2-methoxy-2-oxoethyl)phenyl] 3,4-dimethoxybenzoate
SMILESCOC(=O)Cc1ccc(OC(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C18H18O6/c1-21-15-9-6-13(11-16(15)22-2)18(20)24-14-7-4-12(5-8-14)10-17(19)23-3/h4-9,11H,10H2,1-3H3
InChIKeyRROWAIYLSBWVAE-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.64
Rot. Bonds6

About [4-(2-methoxy-2-oxoethyl)phenyl] 3,4-dimethoxybenzoate

[4-(2-methoxy-2-oxoethyl)phenyl] 3,4-dimethoxybenzoate (PubChem CID 51536723) has the molecular formula C18H18O6 and a molecular weight of 330.34 g/mol. Its IUPAC name is [4-(2-methoxy-2-oxoethyl)phenyl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[4-(2-methoxy-2-oxoethyl)phenyl] 3,4-dimethoxybenzoate
PubChem CID51536723
Molecular FormulaC18H18O6
Molecular Weight330.34 g/mol
Exact Mass330.11
IUPAC Name[4-(2-methoxy-2-oxoethyl)phenyl] 3,4-dimethoxybenzoate
SMILESCOC(=O)Cc1ccc(OC(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C18H18O6/c1-21-15-9-6-13(11-16(15)22-2)18(20)24-14-7-4-12(5-8-14)10-17(19)23-3/h4-9,11H,10H2,1-3H3
InChIKeyRROWAIYLSBWVAE-UHFFFAOYSA-N
XLogP2.64
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-methoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 144750223
[4-(2-methoxy-2-oxoethyl)phenyl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate
CID 16594814
[4-(4-butanoyloxyphenoxy)carbonylphenyl] 3,4-dimethoxybenzoate
CID 144750312
[3-chloro-4-(3,4-dimethoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 994063
(3,4-dimethylphenyl) 3,4-dimethoxybenzoate
CID 723808
[4-[2-[4-(3,4-dimethoxybenzoyl)oxyphenyl]butan-2-yl]phenyl] 3,4-dimethoxybenzoate
CID 3098065
[2-methoxy-4-(2-methoxy-2-oxoethyl)phenyl] 3,4,5-trihydroxybenzoate
CID 89045538
[4-[(4-methoxyphenyl)carbamoyl]phenyl] 3,4-dimethoxybenzoate
CID 19181553
methyl 2-[4-[2-(3,4-dimethoxyanilino)-2-oxoethoxy]phenyl]acetate
CID 7695230
methyl 2-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]acetate
CID 134307216
(4-acetylphenyl) 3-ethoxy-4-methoxybenzoate
CID 8764026
[(E)-[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-(4-methoxyphenyl)acetate
CID 17373666

Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxy-2-oxoethyl)phenyl] 3,4-dimethoxybenzoate?
The IUPAC name of [4-(2-methoxy-2-oxoethyl)phenyl] 3,4-dimethoxybenzoate (CID 51536723) is [4-(2-methoxy-2-oxoethyl)phenyl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [4-(2-methoxy-2-oxoethyl)phenyl] 3,4-dimethoxybenzoate?
The canonical SMILES for [4-(2-methoxy-2-oxoethyl)phenyl] 3,4-dimethoxybenzoate is COC(=O)Cc1ccc(OC(=O)c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of [4-(2-methoxy-2-oxoethyl)phenyl] 3,4-dimethoxybenzoate?
The InChIKey is RROWAIYLSBWVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O6/c1-21-15-9-6-13(11-16(15)22-2)18(20)24-14-7-4-12(5-8-14)10-17(19)23-3/h4-9,11H,10H2,1-3H3.
What are the key properties of [4-(2-methoxy-2-oxoethyl)phenyl] 3,4-dimethoxybenzoate?
[4-(2-methoxy-2-oxoethyl)phenyl] 3,4-dimethoxybenzoate has a molecular weight of 330.34 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxy-2-oxoethyl)phenyl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 51536723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).