(2-acetyl-5-methoxyphenyl) 3,4-dimethoxybenzoate

C18H18O6 — CID 889085

IUPAC(2-acetyl-5-methoxyphenyl) 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(C)=O)c(OC(=O)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C18H18O6/c1-11(19)14-7-6-13(21-2)10-16(14)24-18(20)12-5-8-15(22-3)17(9-12)23-4/h5-10H,1-4H3
InChIKeyIGIMVFWXSBWSCR-UHFFFAOYSA-N
MW330.34 g/mol
LogP3.13
Rot. Bonds6

About (2-acetyl-5-methoxyphenyl) 3,4-dimethoxybenzoate

(2-acetyl-5-methoxyphenyl) 3,4-dimethoxybenzoate (PubChem CID 889085) has the molecular formula C18H18O6 and a molecular weight of 330.34 g/mol. Its IUPAC name is (2-acetyl-5-methoxyphenyl) 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name(2-acetyl-5-methoxyphenyl) 3,4-dimethoxybenzoate
PubChem CID889085
Molecular FormulaC18H18O6
Molecular Weight330.34 g/mol
Exact Mass330.11
IUPAC Name(2-acetyl-5-methoxyphenyl) 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(C)=O)c(OC(=O)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C18H18O6/c1-11(19)14-7-6-13(21-2)10-16(14)24-18(20)12-5-8-15(22-3)17(9-12)23-4/h5-10H,1-4H3
InChIKeyIGIMVFWXSBWSCR-UHFFFAOYSA-N
XLogP3.13
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 ≤ 53.13
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-acetyl-2-methoxyphenyl) 3-methoxybenzoate
CID 8868766
[3-chloro-4-(3,4-dimethoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 994063
[2-[3-(4-chlorophenyl)prop-2-enoyl]-5-methoxyphenyl] 3,4-dimethoxybenzoate
CID 2919124
(2-carbamoyl-5-methoxyphenyl) 3,4,5-trimethoxybenzoate
CID 18084445
(3,4-dimethylphenyl) 3,4-dimethoxybenzoate
CID 723808
[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 6125451
[3,4-bis[(4-hydroxy-3-methoxybenzoyl)oxy]phenyl] 4-hydroxy-3-methoxybenzoate
CID 101473497
(2-acetyl-5-methoxyphenyl) 2,4-difluorobenzoate
CID 17409562
[3-methoxy-4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 118547379
(3,4-dimethoxyphenyl) acetate
CID 593001
[4-acetyl-3-(3-methylbenzoyl)oxyphenyl] 3-methylbenzoate
CID 52916414

Frequently Asked Questions

What is the IUPAC name of (2-acetyl-5-methoxyphenyl) 3,4-dimethoxybenzoate?
The IUPAC name of (2-acetyl-5-methoxyphenyl) 3,4-dimethoxybenzoate (CID 889085) is (2-acetyl-5-methoxyphenyl) 3,4-dimethoxybenzoate.
What is the SMILES notation for (2-acetyl-5-methoxyphenyl) 3,4-dimethoxybenzoate?
The canonical SMILES for (2-acetyl-5-methoxyphenyl) 3,4-dimethoxybenzoate is COc1ccc(C(C)=O)c(OC(=O)c2ccc(OC)c(OC)c2)c1.
What is the InChIKey of (2-acetyl-5-methoxyphenyl) 3,4-dimethoxybenzoate?
The InChIKey is IGIMVFWXSBWSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O6/c1-11(19)14-7-6-13(21-2)10-16(14)24-18(20)12-5-8-15(22-3)17(9-12)23-4/h5-10H,1-4H3.
What are the key properties of (2-acetyl-5-methoxyphenyl) 3,4-dimethoxybenzoate?
(2-acetyl-5-methoxyphenyl) 3,4-dimethoxybenzoate has a molecular weight of 330.34 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyl-5-methoxyphenyl) 3,4-dimethoxybenzoate is sourced from PubChem (CID 889085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).