[4-(4-methoxycarbonylphenyl)phenyl] 3,5-diacetylbenzoate

C25H20O6 — CID 54412495

IUPAC[4-(4-methoxycarbonylphenyl)phenyl] 3,5-diacetylbenzoate
SMILESCOC(=O)c1ccc(-c2ccc(OC(=O)c3cc(C(C)=O)cc(C(C)=O)c3)cc2)cc1
InChIInChI=1S/C25H20O6/c1-15(26)20-12-21(16(2)27)14-22(13-20)25(29)31-23-10-8-18(9-11-23)17-4-6-19(7-5-17)24(28)30-3/h4-14H,1-3H3
InChIKeyVVCODYCBPKIJOY-UHFFFAOYSA-N
MW416.43 g/mol
LogP4.76
Rot. Bonds6

About [4-(4-methoxycarbonylphenyl)phenyl] 3,5-diacetylbenzoate

[4-(4-methoxycarbonylphenyl)phenyl] 3,5-diacetylbenzoate (PubChem CID 54412495) has the molecular formula C25H20O6 and a molecular weight of 416.43 g/mol. Its IUPAC name is [4-(4-methoxycarbonylphenyl)phenyl] 3,5-diacetylbenzoate.

Molecular Properties

Compound Name[4-(4-methoxycarbonylphenyl)phenyl] 3,5-diacetylbenzoate
PubChem CID54412495
Molecular FormulaC25H20O6
Molecular Weight416.43 g/mol
Exact Mass416.13
IUPAC Name[4-(4-methoxycarbonylphenyl)phenyl] 3,5-diacetylbenzoate
SMILESCOC(=O)c1ccc(-c2ccc(OC(=O)c3cc(C(C)=O)cc(C(C)=O)c3)cc2)cc1
InChIInChI=1S/C25H20O6/c1-15(26)20-12-21(16(2)27)14-22(13-20)25(29)31-23-10-8-18(9-11-23)17-4-6-19(7-5-17)24(28)30-3/h4-14H,1-3H3
InChIKeyVVCODYCBPKIJOY-UHFFFAOYSA-N
XLogP4.76
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-methoxycarbonylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 59024973
dimethyl 5-(4-methoxycarbonylphenyl)benzene-1,3-dicarboxylate
CID 118103022
3-O-(4-acetylphenyl) 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 2666968
methyl 4-[4-[4-(4-acetylphenyl)benzoyl]oxycarbonylphenyl]benzoate
CID 171057424
4-[4-(4-methoxycarbonylphenoxy)carbonylbenzoyl]oxybenzoic acid
CID 130452470
5-O-methyl 1-O,3-O-diphenyl benzene-1,3,5-tricarboxylate
CID 71365622
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
[4-(4-acetyloxyphenyl)phenyl] 4-methoxybenzoate
CID 166041764
(4-methoxycarbonylphenyl) 4-acetamidobenzoate
CID 7761360
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-(4-chlorobenzoyl)oxybenzoate
CID 4943503
methyl 4-(4-methoxycarbonylphenoxy)carbothioyloxybenzoate
CID 14022563

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxycarbonylphenyl)phenyl] 3,5-diacetylbenzoate?
The IUPAC name of [4-(4-methoxycarbonylphenyl)phenyl] 3,5-diacetylbenzoate (CID 54412495) is [4-(4-methoxycarbonylphenyl)phenyl] 3,5-diacetylbenzoate.
What is the SMILES notation for [4-(4-methoxycarbonylphenyl)phenyl] 3,5-diacetylbenzoate?
The canonical SMILES for [4-(4-methoxycarbonylphenyl)phenyl] 3,5-diacetylbenzoate is COC(=O)c1ccc(-c2ccc(OC(=O)c3cc(C(C)=O)cc(C(C)=O)c3)cc2)cc1.
What is the InChIKey of [4-(4-methoxycarbonylphenyl)phenyl] 3,5-diacetylbenzoate?
The InChIKey is VVCODYCBPKIJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O6/c1-15(26)20-12-21(16(2)27)14-22(13-20)25(29)31-23-10-8-18(9-11-23)17-4-6-19(7-5-17)24(28)30-3/h4-14H,1-3H3.
What are the key properties of [4-(4-methoxycarbonylphenyl)phenyl] 3,5-diacetylbenzoate?
[4-(4-methoxycarbonylphenyl)phenyl] 3,5-diacetylbenzoate has a molecular weight of 416.43 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxycarbonylphenyl)phenyl] 3,5-diacetylbenzoate is sourced from PubChem (CID 54412495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).