methyl 4-[4-(2-butoxyethoxy)-2,5-dimethylphenyl]benzoate

C22H28O4 — CID 68950813

IUPACmethyl 4-[4-(2-butoxyethoxy)-2,5-dimethylphenyl]benzoate
SMILESCCCCOCCOc1cc(C)c(-c2ccc(C(=O)OC)cc2)cc1C
InChIInChI=1S/C22H28O4/c1-5-6-11-25-12-13-26-21-15-16(2)20(14-17(21)3)18-7-9-19(10-8-18)22(23)24-4/h7-10,14-15H,5-6,11-13H2,1-4H3
InChIKeyQAEGSWQEEVCJTM-UHFFFAOYSA-N
MW356.46 g/mol
LogP4.95
Rot. Bonds9

About methyl 4-[4-(2-butoxyethoxy)-2,5-dimethylphenyl]benzoate

methyl 4-[4-(2-butoxyethoxy)-2,5-dimethylphenyl]benzoate (PubChem CID 68950813) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is methyl 4-[4-(2-butoxyethoxy)-2,5-dimethylphenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(2-butoxyethoxy)-2,5-dimethylphenyl]benzoate
PubChem CID68950813
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Namemethyl 4-[4-(2-butoxyethoxy)-2,5-dimethylphenyl]benzoate
SMILESCCCCOCCOc1cc(C)c(-c2ccc(C(=O)OC)cc2)cc1C
InChIInChI=1S/C22H28O4/c1-5-6-11-25-12-13-26-21-15-16(2)20(14-17(21)3)18-7-9-19(10-8-18)22(23)24-4/h7-10,14-15H,5-6,11-13H2,1-4H3
InChIKeyQAEGSWQEEVCJTM-UHFFFAOYSA-N
XLogP4.95
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-amino-3-(2-butoxyethoxy)benzoate
CID 61483522
methyl 3-(2-butoxyethoxy)-4-nitrobenzoate
CID 115587323
ethyl 4-[2,3-difluoro-4-(4-pentoxybutoxy)phenyl]benzoate
CID 23542849
methyl 4-[4-hexoxy-3,5-bis(4-methoxycarbonylphenyl)phenyl]benzoate
CID 118103021
methyl 4-[2-hexoxy-3-(4-methoxycarbonylphenyl)-5-(4-methylphenyl)phenyl]benzoate
CID 118119633
CID 88555171
CID 88555171
hexane;methyl 4-methylbenzoate
CID 143689226
(4-methoxycarbonylphenyl) 4-butoxybenzoate
CID 2833476
1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butane;methyl benzoate
CID 146469280
methyl 4-methyl-3-(4-pentylphenyl)benzoate
CID 157124808
1,4-dibutoxy-2,5-dimethylbenzene
CID 20612934
methyl 4-[2-(2-methoxyethoxy)phenyl]benzoate
CID 67257428

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(2-butoxyethoxy)-2,5-dimethylphenyl]benzoate?
The IUPAC name of methyl 4-[4-(2-butoxyethoxy)-2,5-dimethylphenyl]benzoate (CID 68950813) is methyl 4-[4-(2-butoxyethoxy)-2,5-dimethylphenyl]benzoate.
What is the SMILES notation for methyl 4-[4-(2-butoxyethoxy)-2,5-dimethylphenyl]benzoate?
The canonical SMILES for methyl 4-[4-(2-butoxyethoxy)-2,5-dimethylphenyl]benzoate is CCCCOCCOc1cc(C)c(-c2ccc(C(=O)OC)cc2)cc1C.
What is the InChIKey of methyl 4-[4-(2-butoxyethoxy)-2,5-dimethylphenyl]benzoate?
The InChIKey is QAEGSWQEEVCJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O4/c1-5-6-11-25-12-13-26-21-15-16(2)20(14-17(21)3)18-7-9-19(10-8-18)22(23)24-4/h7-10,14-15H,5-6,11-13H2,1-4H3.
What are the key properties of methyl 4-[4-(2-butoxyethoxy)-2,5-dimethylphenyl]benzoate?
methyl 4-[4-(2-butoxyethoxy)-2,5-dimethylphenyl]benzoate has a molecular weight of 356.46 g/mol, XLogP of 4.95, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(2-butoxyethoxy)-2,5-dimethylphenyl]benzoate is sourced from PubChem (CID 68950813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).