(5-acetyl-2-methoxyphenyl)methyl 1,3-benzodioxole-5-carboxylate

C18H16O6 — CID 2565935

IUPAC(5-acetyl-2-methoxyphenyl)methyl 1,3-benzodioxole-5-carboxylate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H16O6/c1-11(19)12-3-5-15(21-2)14(7-12)9-22-18(20)13-4-6-16-17(8-13)24-10-23-16/h3-8H,9-10H2,1-2H3
InChIKeyVPIWKSYRFNDXLP-UHFFFAOYSA-N
MW328.32 g/mol
LogP2.98
Rot. Bonds5

About (5-acetyl-2-methoxyphenyl)methyl 1,3-benzodioxole-5-carboxylate

(5-acetyl-2-methoxyphenyl)methyl 1,3-benzodioxole-5-carboxylate (PubChem CID 2565935) has the molecular formula C18H16O6 and a molecular weight of 328.32 g/mol. Its IUPAC name is (5-acetyl-2-methoxyphenyl)methyl 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name(5-acetyl-2-methoxyphenyl)methyl 1,3-benzodioxole-5-carboxylate
PubChem CID2565935
Molecular FormulaC18H16O6
Molecular Weight328.32 g/mol
Exact Mass328.09
IUPAC Name(5-acetyl-2-methoxyphenyl)methyl 1,3-benzodioxole-5-carboxylate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H16O6/c1-11(19)12-3-5-15(21-2)14(7-12)9-22-18(20)13-4-6-16-17(8-13)24-10-23-16/h3-8H,9-10H2,1-2H3
InChIKeyVPIWKSYRFNDXLP-UHFFFAOYSA-N
XLogP2.98
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 1,3-benzodioxole-5-carboxylate?
The IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 1,3-benzodioxole-5-carboxylate (CID 2565935) is (5-acetyl-2-methoxyphenyl)methyl 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for (5-acetyl-2-methoxyphenyl)methyl 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for (5-acetyl-2-methoxyphenyl)methyl 1,3-benzodioxole-5-carboxylate is COc1ccc(C(C)=O)cc1COC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of (5-acetyl-2-methoxyphenyl)methyl 1,3-benzodioxole-5-carboxylate?
The InChIKey is VPIWKSYRFNDXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O6/c1-11(19)12-3-5-15(21-2)14(7-12)9-22-18(20)13-4-6-16-17(8-13)24-10-23-16/h3-8H,9-10H2,1-2H3.
What are the key properties of (5-acetyl-2-methoxyphenyl)methyl 1,3-benzodioxole-5-carboxylate?
(5-acetyl-2-methoxyphenyl)methyl 1,3-benzodioxole-5-carboxylate has a molecular weight of 328.32 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-methoxyphenyl)methyl 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 2565935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).