phenyl 4-[(2,6-dimethylphenoxy)methyl]benzoate

C22H20O3 — CID 925914

IUPACphenyl 4-[(2,6-dimethylphenoxy)methyl]benzoate
SMILESCc1cccc(C)c1OCc1ccc(C(=O)Oc2ccccc2)cc1
InChIInChI=1S/C22H20O3/c1-16-7-6-8-17(2)21(16)24-15-18-11-13-19(14-12-18)22(23)25-20-9-4-3-5-10-20/h3-14H,15H2,1-2H3
InChIKeyCXWGZQABUXPEMH-UHFFFAOYSA-N
MW332.40 g/mol
LogP5.10
Rot. Bonds5

About phenyl 4-[(2,6-dimethylphenoxy)methyl]benzoate

phenyl 4-[(2,6-dimethylphenoxy)methyl]benzoate (PubChem CID 925914) has the molecular formula C22H20O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is phenyl 4-[(2,6-dimethylphenoxy)methyl]benzoate.

Molecular Properties

Compound Namephenyl 4-[(2,6-dimethylphenoxy)methyl]benzoate
PubChem CID925914
Molecular FormulaC22H20O3
Molecular Weight332.40 g/mol
Exact Mass332.14
IUPAC Namephenyl 4-[(2,6-dimethylphenoxy)methyl]benzoate
SMILESCc1cccc(C)c1OCc1ccc(C(=O)Oc2ccccc2)cc1
InChIInChI=1S/C22H20O3/c1-16-7-6-8-17(2)21(16)24-15-18-11-13-19(14-12-18)22(23)25-20-9-4-3-5-10-20/h3-14H,15H2,1-2H3
InChIKeyCXWGZQABUXPEMH-UHFFFAOYSA-N
XLogP5.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.40
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2,6-dimethylphenoxy)methyl]benzohydrazide
CID 7174125
phenyl 4-(chloromethyl)benzoate
CID 592795
phenyl 3-methoxy-2,5-dimethyl-6-phenylmethoxybenzoate
CID 88854777
phenyl 4-[(4-methylphenoxy)methoxy]benzoate
CID 21306270
(3-acetylphenyl) 4-[(3-methylphenoxy)methyl]benzoate
CID 126187584
propan-2-yl 4-(phenoxymethyl)benzoate
CID 55357147
benzyl 3,5-dimethyl-4-phenylmethoxybenzoate
CID 59301811
[4-methyl-2-(4-phenylmethoxybenzoyl)oxyphenyl] 4-phenylmethoxybenzoate
CID 58741237
2-[(4-iodophenyl)methoxy]-1,3-dimethylbenzene
CID 65489726
1-O-[2-(4-phenoxycarbonylbenzoyl)oxyethyl] 4-O-phenyl benzene-1,4-dicarboxylate
CID 154278572
phenyl 2-amino-6-bromo-5-methyl-3-phenylmethoxypyridine-4-carboxylate
CID 88567035
(3-acetylphenyl) 4-[(2-methoxyphenoxy)methyl]benzoate
CID 126184010

Frequently Asked Questions

What is the IUPAC name of phenyl 4-[(2,6-dimethylphenoxy)methyl]benzoate?
The IUPAC name of phenyl 4-[(2,6-dimethylphenoxy)methyl]benzoate (CID 925914) is phenyl 4-[(2,6-dimethylphenoxy)methyl]benzoate.
What is the SMILES notation for phenyl 4-[(2,6-dimethylphenoxy)methyl]benzoate?
The canonical SMILES for phenyl 4-[(2,6-dimethylphenoxy)methyl]benzoate is Cc1cccc(C)c1OCc1ccc(C(=O)Oc2ccccc2)cc1.
What is the InChIKey of phenyl 4-[(2,6-dimethylphenoxy)methyl]benzoate?
The InChIKey is CXWGZQABUXPEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O3/c1-16-7-6-8-17(2)21(16)24-15-18-11-13-19(14-12-18)22(23)25-20-9-4-3-5-10-20/h3-14H,15H2,1-2H3.
What are the key properties of phenyl 4-[(2,6-dimethylphenoxy)methyl]benzoate?
phenyl 4-[(2,6-dimethylphenoxy)methyl]benzoate has a molecular weight of 332.40 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-[(2,6-dimethylphenoxy)methyl]benzoate is sourced from PubChem (CID 925914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).