methyl 4-[4-[4-(4-acetylphenyl)benzoyl]oxycarbonylphenyl]benzoate

C30H22O6 — CID 171057424

IUPACmethyl 4-[4-[4-(4-acetylphenyl)benzoyl]oxycarbonylphenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C(=O)OC(=O)c3ccc(-c4ccc(C(C)=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C30H22O6/c1-19(31)20-3-5-21(6-4-20)23-9-15-26(16-10-23)29(33)36-30(34)27-17-11-24(12-18-27)22-7-13-25(14-8-22)28(32)35-2/h3-18H,1-2H3
InChIKeyAZCOPELRXYUPBH-UHFFFAOYSA-N
MW478.50 g/mol
LogP6.01
Rot. Bonds6

About methyl 4-[4-[4-(4-acetylphenyl)benzoyl]oxycarbonylphenyl]benzoate

methyl 4-[4-[4-(4-acetylphenyl)benzoyl]oxycarbonylphenyl]benzoate (PubChem CID 171057424) has the molecular formula C30H22O6 and a molecular weight of 478.50 g/mol. Its IUPAC name is methyl 4-[4-[4-(4-acetylphenyl)benzoyl]oxycarbonylphenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[4-(4-acetylphenyl)benzoyl]oxycarbonylphenyl]benzoate
PubChem CID171057424
Molecular FormulaC30H22O6
Molecular Weight478.50 g/mol
Exact Mass478.14
IUPAC Namemethyl 4-[4-[4-(4-acetylphenyl)benzoyl]oxycarbonylphenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C(=O)OC(=O)c3ccc(-c4ccc(C(C)=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C30H22O6/c1-19(31)20-3-5-21(6-4-20)23-9-15-26(16-10-23)29(33)36-30(34)27-17-11-24(12-18-27)22-7-13-25(14-8-22)28(32)35-2/h3-18H,1-2H3
InChIKeyAZCOPELRXYUPBH-UHFFFAOYSA-N
XLogP6.01
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.50
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 4-[4-[4-(4-acetylphenyl)benzoyl]oxycarbonylphenyl]benzoate 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

iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
[4-(4-methoxycarbonylphenyl)phenyl] 3,5-diacetylbenzoate
CID 54412495
methyl 4-[4-[4-(4-chlorophenyl)phenyl]phenyl]benzoate
CID 71713147
dimethyl 5-(4-methoxycarbonylphenyl)benzene-1,3-dicarboxylate
CID 118103022
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
tert-butyl 4-(4-acetylphenyl)benzoate
CID 143956110
1-O-methyl 4-O-propanoyl benzene-1,4-dicarboxylate
CID 21099286
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 4-acetylbenzoate;methyl 4-(3-methyl-1,2-oxazol-5-yl)benzoate
CID 159441639
methyl 2-phenylazulene-6-carboxylate
CID 23257786
methyl 4-sulfanylbenzoate;hydrochloride
CID 162200366

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[4-(4-acetylphenyl)benzoyl]oxycarbonylphenyl]benzoate?
The IUPAC name of methyl 4-[4-[4-(4-acetylphenyl)benzoyl]oxycarbonylphenyl]benzoate (CID 171057424) is methyl 4-[4-[4-(4-acetylphenyl)benzoyl]oxycarbonylphenyl]benzoate.
What is the SMILES notation for methyl 4-[4-[4-(4-acetylphenyl)benzoyl]oxycarbonylphenyl]benzoate?
The canonical SMILES for methyl 4-[4-[4-(4-acetylphenyl)benzoyl]oxycarbonylphenyl]benzoate is COC(=O)c1ccc(-c2ccc(C(=O)OC(=O)c3ccc(-c4ccc(C(C)=O)cc4)cc3)cc2)cc1.
What is the InChIKey of methyl 4-[4-[4-(4-acetylphenyl)benzoyl]oxycarbonylphenyl]benzoate?
The InChIKey is AZCOPELRXYUPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22O6/c1-19(31)20-3-5-21(6-4-20)23-9-15-26(16-10-23)29(33)36-30(34)27-17-11-24(12-18-27)22-7-13-25(14-8-22)28(32)35-2/h3-18H,1-2H3.
What are the key properties of methyl 4-[4-[4-(4-acetylphenyl)benzoyl]oxycarbonylphenyl]benzoate?
methyl 4-[4-[4-(4-acetylphenyl)benzoyl]oxycarbonylphenyl]benzoate has a molecular weight of 478.50 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[4-(4-acetylphenyl)benzoyl]oxycarbonylphenyl]benzoate is sourced from PubChem (CID 171057424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).