methyl 2-[2-(4-methoxyphenyl)acetyl]oxy-3-methylbenzoate

C18H18O5 — CID 53243231

IUPACmethyl 2-[2-(4-methoxyphenyl)acetyl]oxy-3-methylbenzoate
SMILESCOC(=O)c1cccc(C)c1OC(=O)Cc1ccc(OC)cc1
InChIInChI=1S/C18H18O5/c1-12-5-4-6-15(18(20)22-3)17(12)23-16(19)11-13-7-9-14(21-2)10-8-13/h4-10H,11H2,1-3H3
InChIKeyQTLNCAOJHNXTJF-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.94
Rot. Bonds5

About methyl 2-[2-(4-methoxyphenyl)acetyl]oxy-3-methylbenzoate

methyl 2-[2-(4-methoxyphenyl)acetyl]oxy-3-methylbenzoate (PubChem CID 53243231) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is methyl 2-[2-(4-methoxyphenyl)acetyl]oxy-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[2-(4-methoxyphenyl)acetyl]oxy-3-methylbenzoate
PubChem CID53243231
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Namemethyl 2-[2-(4-methoxyphenyl)acetyl]oxy-3-methylbenzoate
SMILESCOC(=O)c1cccc(C)c1OC(=O)Cc1ccc(OC)cc1
InChIInChI=1S/C18H18O5/c1-12-5-4-6-15(18(20)22-3)17(12)23-16(19)11-13-7-9-14(21-2)10-8-13/h4-10H,11H2,1-3H3
InChIKeyQTLNCAOJHNXTJF-UHFFFAOYSA-N
XLogP2.94
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-methoxyphenyl)acetyl]oxy-3-methylbenzoate?
The IUPAC name of methyl 2-[2-(4-methoxyphenyl)acetyl]oxy-3-methylbenzoate (CID 53243231) is methyl 2-[2-(4-methoxyphenyl)acetyl]oxy-3-methylbenzoate.
What is the SMILES notation for methyl 2-[2-(4-methoxyphenyl)acetyl]oxy-3-methylbenzoate?
The canonical SMILES for methyl 2-[2-(4-methoxyphenyl)acetyl]oxy-3-methylbenzoate is COC(=O)c1cccc(C)c1OC(=O)Cc1ccc(OC)cc1.
What is the InChIKey of methyl 2-[2-(4-methoxyphenyl)acetyl]oxy-3-methylbenzoate?
The InChIKey is QTLNCAOJHNXTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5/c1-12-5-4-6-15(18(20)22-3)17(12)23-16(19)11-13-7-9-14(21-2)10-8-13/h4-10H,11H2,1-3H3.
What are the key properties of methyl 2-[2-(4-methoxyphenyl)acetyl]oxy-3-methylbenzoate?
methyl 2-[2-(4-methoxyphenyl)acetyl]oxy-3-methylbenzoate has a molecular weight of 314.34 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-methoxyphenyl)acetyl]oxy-3-methylbenzoate is sourced from PubChem (CID 53243231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).