ethyl 3-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]benzoate

C20H27NO4 — CID 5271202

IUPACethyl 3-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]benzoate
SMILESCCOC(=O)c1cccc(OCCCCCCCc2cc(C)no2)c1
InChIInChI=1S/C20H27NO4/c1-3-23-20(22)17-10-9-12-18(15-17)24-13-8-6-4-5-7-11-19-14-16(2)21-25-19/h9-10,12,14-15H,3-8,11,13H2,1-2H3
InChIKeyFBSYDXBAFKLCDB-UHFFFAOYSA-N
MW345.44 g/mol
LogP4.73
Rot. Bonds11

About ethyl 3-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]benzoate

ethyl 3-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]benzoate (PubChem CID 5271202) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is ethyl 3-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]benzoate.

Molecular Properties

Compound Nameethyl 3-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]benzoate
PubChem CID5271202
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Nameethyl 3-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]benzoate
SMILESCCOC(=O)c1cccc(OCCCCCCCc2cc(C)no2)c1
InChIInChI=1S/C20H27NO4/c1-3-23-20(22)17-10-9-12-18(15-17)24-13-8-6-4-5-7-11-19-14-16(2)21-25-19/h9-10,12,14-15H,3-8,11,13H2,1-2H3
InChIKeyFBSYDXBAFKLCDB-UHFFFAOYSA-N
XLogP4.73
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Disoxaril
CID 55717
5-(4-Methoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 1090978
Methyl 5-(4-methoxyphenyl)-3-isoxazolecarboxylate
CID 752781
Methyl 5-phenyl-1,2-oxazole-3-carboxylate
CID 905953
Oxfbd03
CID 71624782
Cyanomethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
CID 2085889
5-(3-Methoxyphenyl)isoxazole-3-carboxylic acid
CID 1090979
(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
Methyl 5-(3,4-dimethoxyphenyl)isoxazole-3-carboxylate
CID 645390
Methyl 5-(3-methoxyphenyl)isoxazole-3-carboxylate
CID 650706
Isoxazole, 5-(7-(4-(4,5-dihydro-4,4-dimethyl-2-oxazolyl)phenoxy)heptyl)-3-methyl-
CID 515336

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]benzoate?
The IUPAC name of ethyl 3-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]benzoate (CID 5271202) is ethyl 3-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]benzoate.
What is the SMILES notation for ethyl 3-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]benzoate?
The canonical SMILES for ethyl 3-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]benzoate is CCOC(=O)c1cccc(OCCCCCCCc2cc(C)no2)c1.
What is the InChIKey of ethyl 3-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]benzoate?
The InChIKey is FBSYDXBAFKLCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c1-3-23-20(22)17-10-9-12-18(15-17)24-13-8-6-4-5-7-11-19-14-16(2)21-25-19/h9-10,12,14-15H,3-8,11,13H2,1-2H3.
What are the key properties of ethyl 3-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]benzoate?
ethyl 3-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]benzoate has a molecular weight of 345.44 g/mol, XLogP of 4.73, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]benzoate is sourced from PubChem (CID 5271202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).