[4-methyl-2-(4-phenylmethoxybenzoyl)oxyphenyl] 4-phenylmethoxybenzoate

C35H28O6 — CID 58741237

IUPAC[4-methyl-2-(4-phenylmethoxybenzoyl)oxyphenyl] 4-phenylmethoxybenzoate
SMILESCc1ccc(OC(=O)c2ccc(OCc3ccccc3)cc2)c(OC(=O)c2ccc(OCc3ccccc3)cc2)c1
InChIInChI=1S/C35H28O6/c1-25-12-21-32(40-34(36)28-13-17-30(18-14-28)38-23-26-8-4-2-5-9-26)33(22-25)41-35(37)29-15-19-31(20-16-29)39-24-27-10-6-3-7-11-27/h2-22H,23-24H2,1H3
InChIKeyKTKGRCTVHFEPKY-UHFFFAOYSA-N
MW544.60 g/mol
LogP7.59
Rot. Bonds10

About [4-methyl-2-(4-phenylmethoxybenzoyl)oxyphenyl] 4-phenylmethoxybenzoate

[4-methyl-2-(4-phenylmethoxybenzoyl)oxyphenyl] 4-phenylmethoxybenzoate (PubChem CID 58741237) has the molecular formula C35H28O6 and a molecular weight of 544.60 g/mol. Its IUPAC name is [4-methyl-2-(4-phenylmethoxybenzoyl)oxyphenyl] 4-phenylmethoxybenzoate.

Molecular Properties

Compound Name[4-methyl-2-(4-phenylmethoxybenzoyl)oxyphenyl] 4-phenylmethoxybenzoate
PubChem CID58741237
Molecular FormulaC35H28O6
Molecular Weight544.60 g/mol
Exact Mass544.19
IUPAC Name[4-methyl-2-(4-phenylmethoxybenzoyl)oxyphenyl] 4-phenylmethoxybenzoate
SMILESCc1ccc(OC(=O)c2ccc(OCc3ccccc3)cc2)c(OC(=O)c2ccc(OCc3ccccc3)cc2)c1
InChIInChI=1S/C35H28O6/c1-25-12-21-32(40-34(36)28-13-17-30(18-14-28)38-23-26-8-4-2-5-9-26)33(22-25)41-35(37)29-15-19-31(20-16-29)39-24-27-10-6-3-7-11-27/h2-22H,23-24H2,1H3
InChIKeyKTKGRCTVHFEPKY-UHFFFAOYSA-N
XLogP7.59
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.60
LogP ≤ 57.59
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

[2-(4-ethoxybenzoyl)oxy-4-methylphenyl] 4-ethoxybenzoate
CID 89316191
(4-methylphenyl)-(4-phenylmethoxyphenyl)methanone
CID 58133168
(4-bromo-2-fluorophenyl) 4-phenylmethoxybenzoate
CID 20586871
(2-acetyl-5-phenylmethoxyphenyl) benzoate
CID 4189871
(4-methylphenyl)-[4-(4-phenylmethoxyphenoxy)phenyl]methanone
CID 58133171
[2-(2,4-dimethylphenyl)-2-oxoethyl] 4-(phenoxymethyl)benzoate
CID 7239775
ethyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 58095622
bis(2-methoxy-4-methylphenyl) benzene-1,4-dicarboxylate
CID 121297333
methyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 11681743
(2-oxochromen-4-yl) 4-phenylmethoxybenzoate
CID 3794106
(3-fluoro-4-methoxyphenyl)methyl 4-phenylmethoxybenzoate
CID 7221984
4-phenylmethoxybenzoic acid
CID 68896574

Frequently Asked Questions

What is the IUPAC name of [4-methyl-2-(4-phenylmethoxybenzoyl)oxyphenyl] 4-phenylmethoxybenzoate?
The IUPAC name of [4-methyl-2-(4-phenylmethoxybenzoyl)oxyphenyl] 4-phenylmethoxybenzoate (CID 58741237) is [4-methyl-2-(4-phenylmethoxybenzoyl)oxyphenyl] 4-phenylmethoxybenzoate.
What is the SMILES notation for [4-methyl-2-(4-phenylmethoxybenzoyl)oxyphenyl] 4-phenylmethoxybenzoate?
The canonical SMILES for [4-methyl-2-(4-phenylmethoxybenzoyl)oxyphenyl] 4-phenylmethoxybenzoate is Cc1ccc(OC(=O)c2ccc(OCc3ccccc3)cc2)c(OC(=O)c2ccc(OCc3ccccc3)cc2)c1.
What is the InChIKey of [4-methyl-2-(4-phenylmethoxybenzoyl)oxyphenyl] 4-phenylmethoxybenzoate?
The InChIKey is KTKGRCTVHFEPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28O6/c1-25-12-21-32(40-34(36)28-13-17-30(18-14-28)38-23-26-8-4-2-5-9-26)33(22-25)41-35(37)29-15-19-31(20-16-29)39-24-27-10-6-3-7-11-27/h2-22H,23-24H2,1H3.
What are the key properties of [4-methyl-2-(4-phenylmethoxybenzoyl)oxyphenyl] 4-phenylmethoxybenzoate?
[4-methyl-2-(4-phenylmethoxybenzoyl)oxyphenyl] 4-phenylmethoxybenzoate has a molecular weight of 544.60 g/mol, XLogP of 7.59, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-2-(4-phenylmethoxybenzoyl)oxyphenyl] 4-phenylmethoxybenzoate is sourced from PubChem (CID 58741237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).