[2-acetyloxy-4-[5-(3,4-dimethylphenyl)-4-oxopentyl]phenyl] acetate

C23H26O5 — CID 58348906

IUPAC[2-acetyloxy-4-[5-(3,4-dimethylphenyl)-4-oxopentyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(CCCC(=O)Cc2ccc(C)c(C)c2)cc1OC(C)=O
InChIInChI=1S/C23H26O5/c1-15-8-9-20(12-16(15)2)13-21(26)7-5-6-19-10-11-22(27-17(3)24)23(14-19)28-18(4)25/h8-12,14H,5-7,13H2,1-4H3
InChIKeyVKLLUULLQWNGCR-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.29
Rot. Bonds8

About [2-acetyloxy-4-[5-(3,4-dimethylphenyl)-4-oxopentyl]phenyl] acetate

[2-acetyloxy-4-[5-(3,4-dimethylphenyl)-4-oxopentyl]phenyl] acetate (PubChem CID 58348906) has the molecular formula C23H26O5 and a molecular weight of 382.46 g/mol. Its IUPAC name is [2-acetyloxy-4-[5-(3,4-dimethylphenyl)-4-oxopentyl]phenyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-4-[5-(3,4-dimethylphenyl)-4-oxopentyl]phenyl] acetate
PubChem CID58348906
Molecular FormulaC23H26O5
Molecular Weight382.46 g/mol
Exact Mass382.18
IUPAC Name[2-acetyloxy-4-[5-(3,4-dimethylphenyl)-4-oxopentyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(CCCC(=O)Cc2ccc(C)c(C)c2)cc1OC(C)=O
InChIInChI=1S/C23H26O5/c1-15-8-9-20(12-16(15)2)13-21(26)7-5-6-19-10-11-22(27-17(3)24)23(14-19)28-18(4)25/h8-12,14H,5-7,13H2,1-4H3
InChIKeyVKLLUULLQWNGCR-UHFFFAOYSA-N
XLogP4.29
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-acetyloxy-4-[5-(3,4-dimethylphenyl)-4-oxopentyl]phenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-acetyloxy-4-[2-[(3,4-dimethylbenzoyl)amino]ethyl]phenyl] acetate;[2-acetyloxy-4-[4-(3,4-dimethylphenyl)-3-oxobutyl]phenyl] acetate;[2-acetyloxy-4-[5-(3,4-dimethylphenyl)-4-oxopentyl]phenyl] acetate;[2-acetyloxy-4-[3-(3,4-dimethylphenyl)-2-oxopropyl]phenyl] acetate;[2-acetyloxy-4-[2-[3-(3,4-dimethylphenyl)propanoylamino]ethyl]phenyl] acetate;[2-acetyloxy-4-[[3-(3,4-dimethylphenyl)propanoylamino]methyl]phenyl] acetate;[2-acetyloxy-4-[3-(3,4-dimethylphenyl)propanoylamino]phenyl] acetate
CID 160827225
1-(3,4-dimethylphenyl)-5-methylhex-5-en-2-one
CID 114473536
[2-acetyloxy-4-(2-hydroxyethyl)phenyl] acetate
CID 11694368
[4-[4-[4-(4-acetyloxy-3-methoxyphenyl)butoxy]butyl]-2-methoxyphenyl] acetate
CID 156696041
6-(3,4-dimethylphenyl)-2-methylhexan-3-one
CID 64504298
[2-acetyloxy-4-[2-(methylamino)-2-oxoethyl]phenyl] acetate
CID 139641556
tris[2-(3,4-diacetyloxyphenyl)ethyl]selanium
CID 71489018
[2-acetyloxy-4-[2-[[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]amino]ethyl]phenyl] acetate
CID 58348856
1-chloro-3-(4-methoxy-3-methylphenyl)propan-2-one
CID 134627536
methyl 2-(4-acetyloxy-3-methoxyphenyl)acetate
CID 586458
5-(3,4-dimethylphenyl)-1-(2-propoxyethoxy)pentan-2-one
CID 126752163
1-(3,4-dimethylphenyl)-5,5-dimethylhexan-2-one
CID 62901853

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-4-[5-(3,4-dimethylphenyl)-4-oxopentyl]phenyl] acetate?
The IUPAC name of [2-acetyloxy-4-[5-(3,4-dimethylphenyl)-4-oxopentyl]phenyl] acetate (CID 58348906) is [2-acetyloxy-4-[5-(3,4-dimethylphenyl)-4-oxopentyl]phenyl] acetate.
What is the SMILES notation for [2-acetyloxy-4-[5-(3,4-dimethylphenyl)-4-oxopentyl]phenyl] acetate?
The canonical SMILES for [2-acetyloxy-4-[5-(3,4-dimethylphenyl)-4-oxopentyl]phenyl] acetate is CC(=O)Oc1ccc(CCCC(=O)Cc2ccc(C)c(C)c2)cc1OC(C)=O.
What is the InChIKey of [2-acetyloxy-4-[5-(3,4-dimethylphenyl)-4-oxopentyl]phenyl] acetate?
The InChIKey is VKLLUULLQWNGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O5/c1-15-8-9-20(12-16(15)2)13-21(26)7-5-6-19-10-11-22(27-17(3)24)23(14-19)28-18(4)25/h8-12,14H,5-7,13H2,1-4H3.
What are the key properties of [2-acetyloxy-4-[5-(3,4-dimethylphenyl)-4-oxopentyl]phenyl] acetate?
[2-acetyloxy-4-[5-(3,4-dimethylphenyl)-4-oxopentyl]phenyl] acetate has a molecular weight of 382.46 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-4-[5-(3,4-dimethylphenyl)-4-oxopentyl]phenyl] acetate is sourced from PubChem (CID 58348906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).