(5-acetyl-2-methoxyphenyl)methyl 2,3,4,5,6-pentamethylbenzoate

C22H26O4 — CID 7235428

IUPAC(5-acetyl-2-methoxyphenyl)methyl 2,3,4,5,6-pentamethylbenzoate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)c1c(C)c(C)c(C)c(C)c1C
InChIInChI=1S/C22H26O4/c1-12-13(2)15(4)21(16(5)14(12)3)22(24)26-11-19-10-18(17(6)23)8-9-20(19)25-7/h8-10H,11H2,1-7H3
InChIKeyBCCVBPLPGHIHNT-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.80
Rot. Bonds5

About (5-acetyl-2-methoxyphenyl)methyl 2,3,4,5,6-pentamethylbenzoate

(5-acetyl-2-methoxyphenyl)methyl 2,3,4,5,6-pentamethylbenzoate (PubChem CID 7235428) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is (5-acetyl-2-methoxyphenyl)methyl 2,3,4,5,6-pentamethylbenzoate.

Molecular Properties

Compound Name(5-acetyl-2-methoxyphenyl)methyl 2,3,4,5,6-pentamethylbenzoate
PubChem CID7235428
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name(5-acetyl-2-methoxyphenyl)methyl 2,3,4,5,6-pentamethylbenzoate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)c1c(C)c(C)c(C)c(C)c1C
InChIInChI=1S/C22H26O4/c1-12-13(2)15(4)21(16(5)14(12)3)22(24)26-11-19-10-18(17(6)23)8-9-20(19)25-7/h8-10H,11H2,1-7H3
InChIKeyBCCVBPLPGHIHNT-UHFFFAOYSA-N
XLogP4.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-acetyl-2-methoxyphenyl)methyl 2,3-dimethylbenzoate
CID 2425031
(5-acetyl-2-methoxyphenyl)methyl pyridine-4-carboxylate
CID 2626045
(5-acetyl-2-methoxyphenyl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate
CID 24533805
(5-acetyl-2-methoxyphenyl)methyl 2-ethyl-3-methylquinoline-4-carboxylate
CID 4544484
(5-acetyl-2-methoxyphenyl)methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 4783540
(5-acetyl-2-ethoxyphenyl)methyl 3,4-dimethoxybenzoate
CID 2630514
(5-acetyl-2-methoxyphenyl)methyl 2-hydroxy-5-methoxybenzoate
CID 7429918
(5-acetyl-2-methoxyphenyl)methyl 4-(2-amino-2-oxoethoxy)benzoate
CID 8678507
(5-acetyl-2-methoxyphenyl)methyl 5-chloro-2-hydroxybenzoate
CID 2602816
(5-acetyl-2-methoxyphenyl)methyl 4-(methylsulfamoyl)benzoate
CID 46670202
(5-acetyl-2-methoxyphenyl)methyl 2,3-dichlorobenzoate
CID 2693177
1-[3-(hydroxymethyl)-4-methoxyphenyl]ethanone
CID 4689851

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 2,3,4,5,6-pentamethylbenzoate?
The IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 2,3,4,5,6-pentamethylbenzoate (CID 7235428) is (5-acetyl-2-methoxyphenyl)methyl 2,3,4,5,6-pentamethylbenzoate.
What is the SMILES notation for (5-acetyl-2-methoxyphenyl)methyl 2,3,4,5,6-pentamethylbenzoate?
The canonical SMILES for (5-acetyl-2-methoxyphenyl)methyl 2,3,4,5,6-pentamethylbenzoate is COc1ccc(C(C)=O)cc1COC(=O)c1c(C)c(C)c(C)c(C)c1C.
What is the InChIKey of (5-acetyl-2-methoxyphenyl)methyl 2,3,4,5,6-pentamethylbenzoate?
The InChIKey is BCCVBPLPGHIHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O4/c1-12-13(2)15(4)21(16(5)14(12)3)22(24)26-11-19-10-18(17(6)23)8-9-20(19)25-7/h8-10H,11H2,1-7H3.
What are the key properties of (5-acetyl-2-methoxyphenyl)methyl 2,3,4,5,6-pentamethylbenzoate?
(5-acetyl-2-methoxyphenyl)methyl 2,3,4,5,6-pentamethylbenzoate has a molecular weight of 354.45 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-methoxyphenyl)methyl 2,3,4,5,6-pentamethylbenzoate is sourced from PubChem (CID 7235428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).