[4-acetyl-3,5-bis[(2-chlorobenzoyl)oxy]phenyl] 2-chlorobenzoate

C29H17Cl3O7 — CID 5314949

IUPAC[4-acetyl-3,5-bis[(2-chlorobenzoyl)oxy]phenyl] 2-chlorobenzoate
SMILESCC(=O)c1c(OC(=O)c2ccccc2Cl)cc(OC(=O)c2ccccc2Cl)cc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C29H17Cl3O7/c1-16(33)26-24(38-28(35)19-9-3-6-12-22(19)31)14-17(37-27(34)18-8-2-5-11-21(18)30)15-25(26)39-29(36)20-10-4-7-13-23(20)32/h2-15H,1H3
InChIKeyYQOXXZJSNMQCDK-UHFFFAOYSA-N
MW583.81 g/mol
LogP7.51
Rot. Bonds7

About [4-acetyl-3,5-bis[(2-chlorobenzoyl)oxy]phenyl] 2-chlorobenzoate

[4-acetyl-3,5-bis[(2-chlorobenzoyl)oxy]phenyl] 2-chlorobenzoate (PubChem CID 5314949) has the molecular formula C29H17Cl3O7 and a molecular weight of 583.81 g/mol. Its IUPAC name is [4-acetyl-3,5-bis[(2-chlorobenzoyl)oxy]phenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[4-acetyl-3,5-bis[(2-chlorobenzoyl)oxy]phenyl] 2-chlorobenzoate
PubChem CID5314949
Molecular FormulaC29H17Cl3O7
Molecular Weight583.81 g/mol
Exact Mass582.00
IUPAC Name[4-acetyl-3,5-bis[(2-chlorobenzoyl)oxy]phenyl] 2-chlorobenzoate
SMILESCC(=O)c1c(OC(=O)c2ccccc2Cl)cc(OC(=O)c2ccccc2Cl)cc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C29H17Cl3O7/c1-16(33)26-24(38-28(35)19-9-3-6-12-22(19)31)14-17(37-27(34)18-8-2-5-11-21(18)30)15-25(26)39-29(36)20-10-4-7-13-23(20)32/h2-15H,1H3
InChIKeyYQOXXZJSNMQCDK-UHFFFAOYSA-N
XLogP7.51
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.81
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-acetyl-3,5-bis[(2-chlorobenzoyl)oxy]phenyl] 2-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-6-bromo-3-methoxyphenyl) 2-chlorobenzoate
CID 5314981
(3,5-dichloro-4-methylphenyl) 2-ethoxybenzoate
CID 23011363
(3,5-dichloro-4-methylphenyl) 2-propan-2-yloxybenzoate
CID 23013103
[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] 2-chlorobenzoate
CID 135069268
(2-chlorophenyl) 2,4-dimethoxybenzoate
CID 2366254
(2,3,4,5,6-pentafluorophenyl) 2-chlorobenzoate
CID 71348420
[3-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-chlorobenzoate
CID 5088603
1-O-propyl 2-O-(3,4,5-trichlorophenyl) benzene-1,2-dicarboxylate
CID 91720626
[3-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2-chlorobenzoate
CID 3475922
1-(2-chlorophenyl)ethanone;hydrochloride
CID 174743581
phenyl 2-acetylbenzoate
CID 102060857
diphenyl 2,5-dichlorobenzene-1,4-dicarboxylate
CID 154094217

Frequently Asked Questions

What is the IUPAC name of [4-acetyl-3,5-bis[(2-chlorobenzoyl)oxy]phenyl] 2-chlorobenzoate?
The IUPAC name of [4-acetyl-3,5-bis[(2-chlorobenzoyl)oxy]phenyl] 2-chlorobenzoate (CID 5314949) is [4-acetyl-3,5-bis[(2-chlorobenzoyl)oxy]phenyl] 2-chlorobenzoate.
What is the SMILES notation for [4-acetyl-3,5-bis[(2-chlorobenzoyl)oxy]phenyl] 2-chlorobenzoate?
The canonical SMILES for [4-acetyl-3,5-bis[(2-chlorobenzoyl)oxy]phenyl] 2-chlorobenzoate is CC(=O)c1c(OC(=O)c2ccccc2Cl)cc(OC(=O)c2ccccc2Cl)cc1OC(=O)c1ccccc1Cl.
What is the InChIKey of [4-acetyl-3,5-bis[(2-chlorobenzoyl)oxy]phenyl] 2-chlorobenzoate?
The InChIKey is YQOXXZJSNMQCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17Cl3O7/c1-16(33)26-24(38-28(35)19-9-3-6-12-22(19)31)14-17(37-27(34)18-8-2-5-11-21(18)30)15-25(26)39-29(36)20-10-4-7-13-23(20)32/h2-15H,1H3.
What are the key properties of [4-acetyl-3,5-bis[(2-chlorobenzoyl)oxy]phenyl] 2-chlorobenzoate?
[4-acetyl-3,5-bis[(2-chlorobenzoyl)oxy]phenyl] 2-chlorobenzoate has a molecular weight of 583.81 g/mol, XLogP of 7.51, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyl-3,5-bis[(2-chlorobenzoyl)oxy]phenyl] 2-chlorobenzoate is sourced from PubChem (CID 5314949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).