(2-acetyl-4-methyl-6-propanoylphenyl) 4-chlorobenzoate

C19H17ClO4 — CID 11046197

IUPAC(2-acetyl-4-methyl-6-propanoylphenyl) 4-chlorobenzoate
SMILESCCC(=O)c1cc(C)cc(C(C)=O)c1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClO4/c1-4-17(22)16-10-11(2)9-15(12(3)21)18(16)24-19(23)13-5-7-14(20)8-6-13/h5-10H,4H2,1-3H3
InChIKeyUABWHAZSTHXGFO-UHFFFAOYSA-N
MW344.79 g/mol
LogP4.66
Rot. Bonds5

About (2-acetyl-4-methyl-6-propanoylphenyl) 4-chlorobenzoate

(2-acetyl-4-methyl-6-propanoylphenyl) 4-chlorobenzoate (PubChem CID 11046197) has the molecular formula C19H17ClO4 and a molecular weight of 344.79 g/mol. Its IUPAC name is (2-acetyl-4-methyl-6-propanoylphenyl) 4-chlorobenzoate.

Molecular Properties

Compound Name(2-acetyl-4-methyl-6-propanoylphenyl) 4-chlorobenzoate
PubChem CID11046197
Molecular FormulaC19H17ClO4
Molecular Weight344.79 g/mol
Exact Mass344.08
IUPAC Name(2-acetyl-4-methyl-6-propanoylphenyl) 4-chlorobenzoate
SMILESCCC(=O)c1cc(C)cc(C(C)=O)c1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClO4/c1-4-17(22)16-10-11(2)9-15(12(3)21)18(16)24-19(23)13-5-7-14(20)8-6-13/h5-10H,4H2,1-3H3
InChIKeyUABWHAZSTHXGFO-UHFFFAOYSA-N
XLogP4.66
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.79
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-acetyl-4-methyl-6-propanoylphenyl) 4-chlorobenzoate 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-acetyl-4,6-dimethylphenyl) 4-methylbenzoate
CID 13190826
ethyl 3-chloro-4-propanoylbenzoate
CID 134642129
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-chlorobenzoate
CID 882294
methane;(4-methylphenyl) 4-chlorobenzoate
CID 158517384
ethyl 4-acetyl-3-chlorobenzoate
CID 163253641
(4-ethylphenyl) 4-chlorobenzoate
CID 695931
ethyl 3-propanoyl-2-[4-(trifluoromethyl)benzoyl]oxybenzoate
CID 19972591
(6-acetyl-2-cyano-3,4-dimethylphenyl) 4-methylbenzoate
CID 71484702
1-(2-hydroxy-5-methyl-3-propanoylphenyl)propan-1-one
CID 71333475
(3,4-dimethylphenyl) 4-chlorobenzoate
CID 723826
ethyl 4-[7-(4-chlorobenzoyl)oxy-4-oxochromen-3-yl]oxybenzoate
CID 2026580
chloro 4-chlorobenzoate
CID 67325757

Frequently Asked Questions

What is the IUPAC name of (2-acetyl-4-methyl-6-propanoylphenyl) 4-chlorobenzoate?
The IUPAC name of (2-acetyl-4-methyl-6-propanoylphenyl) 4-chlorobenzoate (CID 11046197) is (2-acetyl-4-methyl-6-propanoylphenyl) 4-chlorobenzoate.
What is the SMILES notation for (2-acetyl-4-methyl-6-propanoylphenyl) 4-chlorobenzoate?
The canonical SMILES for (2-acetyl-4-methyl-6-propanoylphenyl) 4-chlorobenzoate is CCC(=O)c1cc(C)cc(C(C)=O)c1OC(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2-acetyl-4-methyl-6-propanoylphenyl) 4-chlorobenzoate?
The InChIKey is UABWHAZSTHXGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClO4/c1-4-17(22)16-10-11(2)9-15(12(3)21)18(16)24-19(23)13-5-7-14(20)8-6-13/h5-10H,4H2,1-3H3.
What are the key properties of (2-acetyl-4-methyl-6-propanoylphenyl) 4-chlorobenzoate?
(2-acetyl-4-methyl-6-propanoylphenyl) 4-chlorobenzoate has a molecular weight of 344.79 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyl-4-methyl-6-propanoylphenyl) 4-chlorobenzoate is sourced from PubChem (CID 11046197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).