[4-acetyl-3-(3-methylbenzoyl)oxyphenyl] 3-methylbenzoate

C24H20O5 — CID 52916414

IUPAC[4-acetyl-3-(3-methylbenzoyl)oxyphenyl] 3-methylbenzoate
SMILESCC(=O)c1ccc(OC(=O)c2cccc(C)c2)cc1OC(=O)c1cccc(C)c1
InChIInChI=1S/C24H20O5/c1-15-6-4-8-18(12-15)23(26)28-20-10-11-21(17(3)25)22(14-20)29-24(27)19-9-5-7-16(2)13-19/h4-14H,1-3H3
InChIKeyGSIRFGHBIXLPSZ-UHFFFAOYSA-N
MW388.42 g/mol
LogP4.94
Rot. Bonds5

About [4-acetyl-3-(3-methylbenzoyl)oxyphenyl] 3-methylbenzoate

[4-acetyl-3-(3-methylbenzoyl)oxyphenyl] 3-methylbenzoate (PubChem CID 52916414) has the molecular formula C24H20O5 and a molecular weight of 388.42 g/mol. Its IUPAC name is [4-acetyl-3-(3-methylbenzoyl)oxyphenyl] 3-methylbenzoate.

Molecular Properties

Compound Name[4-acetyl-3-(3-methylbenzoyl)oxyphenyl] 3-methylbenzoate
PubChem CID52916414
Molecular FormulaC24H20O5
Molecular Weight388.42 g/mol
Exact Mass388.13
IUPAC Name[4-acetyl-3-(3-methylbenzoyl)oxyphenyl] 3-methylbenzoate
SMILESCC(=O)c1ccc(OC(=O)c2cccc(C)c2)cc1OC(=O)c1cccc(C)c1
InChIInChI=1S/C24H20O5/c1-15-6-4-8-18(12-15)23(26)28-20-10-11-21(17(3)25)22(14-20)29-24(27)19-9-5-7-16(2)13-19/h4-14H,1-3H3
InChIKeyGSIRFGHBIXLPSZ-UHFFFAOYSA-N
XLogP4.94
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-acetylphenyl) 3-methylbenzoate
CID 795319
(3,4-dihydroxyphenyl) 3-methylbenzoate
CID 139941776
5,6,7,8-tetrahydronaphthalen-2-yl 3-methylbenzoate
CID 110493634
[3-[[3-(3-methylbenzoyl)oxyphenyl]methyl]phenyl] 3-methylbenzoate
CID 54351534
(2-acetyl-5-methoxyphenyl) 3,4-dimethoxybenzoate
CID 889085
(2-acetyl-5-phenylmethoxyphenyl) benzoate
CID 4189871
(2-acetylphenyl) 3-bromobenzoate
CID 50850159
(4-acetylphenyl) 3-acetylbenzoate
CID 58763507
bis(3,4-dimethylphenyl) benzene-1,3-dicarboxylate
CID 3126003
[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] 3-methylbenzoate
CID 21337971
(4-methanehydrazonoylphenyl) 3-methylbenzoate
CID 168530479
(3-acetylphenyl) 4-[(3-methylphenoxy)methyl]benzoate
CID 126187584

Frequently Asked Questions

What is the IUPAC name of [4-acetyl-3-(3-methylbenzoyl)oxyphenyl] 3-methylbenzoate?
The IUPAC name of [4-acetyl-3-(3-methylbenzoyl)oxyphenyl] 3-methylbenzoate (CID 52916414) is [4-acetyl-3-(3-methylbenzoyl)oxyphenyl] 3-methylbenzoate.
What is the SMILES notation for [4-acetyl-3-(3-methylbenzoyl)oxyphenyl] 3-methylbenzoate?
The canonical SMILES for [4-acetyl-3-(3-methylbenzoyl)oxyphenyl] 3-methylbenzoate is CC(=O)c1ccc(OC(=O)c2cccc(C)c2)cc1OC(=O)c1cccc(C)c1.
What is the InChIKey of [4-acetyl-3-(3-methylbenzoyl)oxyphenyl] 3-methylbenzoate?
The InChIKey is GSIRFGHBIXLPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O5/c1-15-6-4-8-18(12-15)23(26)28-20-10-11-21(17(3)25)22(14-20)29-24(27)19-9-5-7-16(2)13-19/h4-14H,1-3H3.
What are the key properties of [4-acetyl-3-(3-methylbenzoyl)oxyphenyl] 3-methylbenzoate?
[4-acetyl-3-(3-methylbenzoyl)oxyphenyl] 3-methylbenzoate has a molecular weight of 388.42 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyl-3-(3-methylbenzoyl)oxyphenyl] 3-methylbenzoate is sourced from PubChem (CID 52916414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).