(3-methylphenyl) 4-(2-phenoxyethoxy)benzoate

C22H20O4 — CID 23011970

IUPAC(3-methylphenyl) 4-(2-phenoxyethoxy)benzoate
SMILESCc1cccc(OC(=O)c2ccc(OCCOc3ccccc3)cc2)c1
InChIInChI=1S/C22H20O4/c1-17-6-5-9-21(16-17)26-22(23)18-10-12-20(13-11-18)25-15-14-24-19-7-3-2-4-8-19/h2-13,16H,14-15H2,1H3
InChIKeyCGUCUBISJXIQGE-UHFFFAOYSA-N
MW348.40 g/mol
LogP4.67
Rot. Bonds7

About (3-methylphenyl) 4-(2-phenoxyethoxy)benzoate

(3-methylphenyl) 4-(2-phenoxyethoxy)benzoate (PubChem CID 23011970) has the molecular formula C22H20O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is (3-methylphenyl) 4-(2-phenoxyethoxy)benzoate.

Molecular Properties

Compound Name(3-methylphenyl) 4-(2-phenoxyethoxy)benzoate
PubChem CID23011970
Molecular FormulaC22H20O4
Molecular Weight348.40 g/mol
Exact Mass348.14
IUPAC Name(3-methylphenyl) 4-(2-phenoxyethoxy)benzoate
SMILESCc1cccc(OC(=O)c2ccc(OCCOc3ccccc3)cc2)c1
InChIInChI=1S/C22H20O4/c1-17-6-5-9-21(16-17)26-22(23)18-10-12-20(13-11-18)25-15-14-24-19-7-3-2-4-8-19/h2-13,16H,14-15H2,1H3
InChIKeyCGUCUBISJXIQGE-UHFFFAOYSA-N
XLogP4.67
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-methylphenyl) 4-(2-methoxyethoxy)benzoate
CID 17178146
(3-methylphenyl) 4-butoxybenzoate
CID 23011521
(3-methylphenyl) 4-[8-(4-benzoyl-3-hydroxyphenoxy)octoxy]benzoate
CID 175119265
(3,5-dimethylphenyl) 4-(2-methoxyethoxy)benzoate
CID 23012902
phenyl 4-[5-(4-phenoxycarbonylphenoxy)pentoxy]benzoate
CID 134820825
3-(4-butoxybenzoyl)oxybenzoic acid
CID 54855226
phenyl 4-[(4-methylphenoxy)methoxy]benzoate
CID 21306270
2-phenoxyethyl 3-(4-pentoxybenzoyl)oxybenzoate
CID 17161856
[4-(2-phenoxyethoxycarbonyl)phenyl] 4-(2-methoxyethoxy)benzoate
CID 17151540
ethyl 3-[4-(2-ethoxyethoxy)benzoyl]oxybenzoate
CID 17131182
[4-[3-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-dodecoxybenzoate
CID 102071974
[4-[3-[4-[4-[5-[4-[4-[3-[4-(4-octadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]pentoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-octadecoxybenzoate
CID 102574900

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl) 4-(2-phenoxyethoxy)benzoate?
The IUPAC name of (3-methylphenyl) 4-(2-phenoxyethoxy)benzoate (CID 23011970) is (3-methylphenyl) 4-(2-phenoxyethoxy)benzoate.
What is the SMILES notation for (3-methylphenyl) 4-(2-phenoxyethoxy)benzoate?
The canonical SMILES for (3-methylphenyl) 4-(2-phenoxyethoxy)benzoate is Cc1cccc(OC(=O)c2ccc(OCCOc3ccccc3)cc2)c1.
What is the InChIKey of (3-methylphenyl) 4-(2-phenoxyethoxy)benzoate?
The InChIKey is CGUCUBISJXIQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O4/c1-17-6-5-9-21(16-17)26-22(23)18-10-12-20(13-11-18)25-15-14-24-19-7-3-2-4-8-19/h2-13,16H,14-15H2,1H3.
What are the key properties of (3-methylphenyl) 4-(2-phenoxyethoxy)benzoate?
(3-methylphenyl) 4-(2-phenoxyethoxy)benzoate has a molecular weight of 348.40 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) 4-(2-phenoxyethoxy)benzoate is sourced from PubChem (CID 23011970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).