methyl 2-[6-(3,5-diethyl-1,2-oxazol-4-yl)hexoxy]-5-methoxybenzoate

C22H31NO5 — CID 5271180

IUPACmethyl 2-[6-(3,5-diethyl-1,2-oxazol-4-yl)hexoxy]-5-methoxybenzoate
SMILESCCc1noc(CC)c1CCCCCCOc1ccc(OC)cc1C(=O)OC
InChIInChI=1S/C22H31NO5/c1-5-19-17(20(6-2)28-23-19)11-9-7-8-10-14-27-21-13-12-16(25-3)15-18(21)22(24)26-4/h12-13,15H,5-11,14H2,1-4H3
InChIKeyJCEXBKPJQCGGJI-UHFFFAOYSA-N
MW389.49 g/mol
LogP4.78
Rot. Bonds12

About methyl 2-[6-(3,5-diethyl-1,2-oxazol-4-yl)hexoxy]-5-methoxybenzoate

methyl 2-[6-(3,5-diethyl-1,2-oxazol-4-yl)hexoxy]-5-methoxybenzoate (PubChem CID 5271180) has the molecular formula C22H31NO5 and a molecular weight of 389.49 g/mol. Its IUPAC name is methyl 2-[6-(3,5-diethyl-1,2-oxazol-4-yl)hexoxy]-5-methoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[6-(3,5-diethyl-1,2-oxazol-4-yl)hexoxy]-5-methoxybenzoate
PubChem CID5271180
Molecular FormulaC22H31NO5
Molecular Weight389.49 g/mol
Exact Mass389.22
IUPAC Namemethyl 2-[6-(3,5-diethyl-1,2-oxazol-4-yl)hexoxy]-5-methoxybenzoate
SMILESCCc1noc(CC)c1CCCCCCOc1ccc(OC)cc1C(=O)OC
InChIInChI=1S/C22H31NO5/c1-5-19-17(20(6-2)28-23-19)11-9-7-8-10-14-27-21-13-12-16(25-3)15-18(21)22(24)26-4/h12-13,15H,5-11,14H2,1-4H3
InChIKeyJCEXBKPJQCGGJI-UHFFFAOYSA-N
XLogP4.78
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(3-{3-[3-Hydroxy-2-(methoxycarbonyl)phenoxy]propenyl}phenyl)-4-(hydroxymethyl)isoxazole-3-carboxylic acid
CID 449162
Cyanomethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
CID 2085889
4-[(Dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid
CID 706052
(7-Methyl-2-oxochromen-4-yl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2539745
1-Cyanoethyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 5030119
[2-(3,4-Dimethoxyphenyl)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 7660675
Methyl 5-(3-methoxyphenyl)isoxazole-3-carboxylate
CID 650706
2,2-Dideuterio-3-[4-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methoxy]phenyl]propanoic acid
CID 145970728
5-(2-Methoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 6484427
3-[(Dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid
CID 704150
3-(3,5-Dimethyl-1,2-Oxazol-4-Yl)-5-Ethoxybenzoic Acid
CID 53308655
5-[3-[4-(3-Methoxyphenyl)-2,6-dimethyl-phenoxy]propyl]-3-methyl-isoxazole
CID 515983

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(3,5-diethyl-1,2-oxazol-4-yl)hexoxy]-5-methoxybenzoate?
The IUPAC name of methyl 2-[6-(3,5-diethyl-1,2-oxazol-4-yl)hexoxy]-5-methoxybenzoate (CID 5271180) is methyl 2-[6-(3,5-diethyl-1,2-oxazol-4-yl)hexoxy]-5-methoxybenzoate.
What is the SMILES notation for methyl 2-[6-(3,5-diethyl-1,2-oxazol-4-yl)hexoxy]-5-methoxybenzoate?
The canonical SMILES for methyl 2-[6-(3,5-diethyl-1,2-oxazol-4-yl)hexoxy]-5-methoxybenzoate is CCc1noc(CC)c1CCCCCCOc1ccc(OC)cc1C(=O)OC.
What is the InChIKey of methyl 2-[6-(3,5-diethyl-1,2-oxazol-4-yl)hexoxy]-5-methoxybenzoate?
The InChIKey is JCEXBKPJQCGGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO5/c1-5-19-17(20(6-2)28-23-19)11-9-7-8-10-14-27-21-13-12-16(25-3)15-18(21)22(24)26-4/h12-13,15H,5-11,14H2,1-4H3.
What are the key properties of methyl 2-[6-(3,5-diethyl-1,2-oxazol-4-yl)hexoxy]-5-methoxybenzoate?
methyl 2-[6-(3,5-diethyl-1,2-oxazol-4-yl)hexoxy]-5-methoxybenzoate has a molecular weight of 389.49 g/mol, XLogP of 4.78, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(3,5-diethyl-1,2-oxazol-4-yl)hexoxy]-5-methoxybenzoate is sourced from PubChem (CID 5271180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).