ethyl 6-[6-(4-tert-butyl-1,3-oxazol-2-yl)naphthalen-2-yl]oxyhexanoate

C25H31NO4 — CID 10364169

IUPACethyl 6-[6-(4-tert-butyl-1,3-oxazol-2-yl)naphthalen-2-yl]oxyhexanoate
SMILESCCOC(=O)CCCCCOc1ccc2cc(-c3nc(C(C)(C)C)co3)ccc2c1
InChIInChI=1S/C25H31NO4/c1-5-28-23(27)9-7-6-8-14-29-21-13-12-18-15-20(11-10-19(18)16-21)24-26-22(17-30-24)25(2,3)4/h10-13,15-17H,5-9,14H2,1-4H3
InChIKeyVDOWMAQEIVOMEC-UHFFFAOYSA-N
MW409.53 g/mol
LogP6.29
Rot. Bonds9

About ethyl 6-[6-(4-tert-butyl-1,3-oxazol-2-yl)naphthalen-2-yl]oxyhexanoate

ethyl 6-[6-(4-tert-butyl-1,3-oxazol-2-yl)naphthalen-2-yl]oxyhexanoate (PubChem CID 10364169) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is ethyl 6-[6-(4-tert-butyl-1,3-oxazol-2-yl)naphthalen-2-yl]oxyhexanoate.

Molecular Properties

Compound Nameethyl 6-[6-(4-tert-butyl-1,3-oxazol-2-yl)naphthalen-2-yl]oxyhexanoate
PubChem CID10364169
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Nameethyl 6-[6-(4-tert-butyl-1,3-oxazol-2-yl)naphthalen-2-yl]oxyhexanoate
SMILESCCOC(=O)CCCCCOc1ccc2cc(-c3nc(C(C)(C)C)co3)ccc2c1
InChIInChI=1S/C25H31NO4/c1-5-28-23(27)9-7-6-8-14-29-21-13-12-18-15-20(11-10-19(18)16-21)24-26-22(17-30-24)25(2,3)4/h10-13,15-17H,5-9,14H2,1-4H3
InChIKeyVDOWMAQEIVOMEC-UHFFFAOYSA-N
XLogP6.29
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 56.29
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

ethyl 6-[6-(6-methoxy-1,3-benzoxazol-2-yl)naphthalen-2-yl]oxyhexanoate
CID 11743593
ethyl 6-(4-tert-butylphenoxy)hexanoate
CID 59210875
2,2-dimethylpropanoyloxymethyl 6-[6-(1,3-benzoxazol-2-yl)naphthalen-2-yl]oxyhexanoate
CID 11755280
ethyl 6-[(6-tert-butyl-4-phenyl-2-pyridinyl)oxy]hexanoate
CID 67743403
ethyl 5-(2-oxochromen-7-yl)oxypentanoate
CID 10401949
ethyl 2-[6-(1,3-oxazol-2-yl)naphthalen-2-yl]oxyacetate
CID 10447326
bis[6-[6-(4-methylphenoxy)hexoxy]-6-oxohexyl] butanedioate
CID 58027900
ethyl 6-[(2-methyl-1,3-benzothiazol-5-yl)oxy]hexanoate
CID 177166236
ethyl 7-(4-chlorophenoxy)heptanoate
CID 158846599
ethyl 4-[6-(6-propan-2-ylsulfanyl-2-pyridinyl)naphthalen-2-yl]oxybutanoate
CID 121447242
diethyl 2-[5-[6-[6-(7-ethoxy-6-ethoxycarbonyl-7-oxoheptoxy)-1,3-benzoxazol-2-yl]naphthalen-2-yl]oxypentyl]propanedioate
CID 10439953
ethyl 5-[(2-oxo-1,3-dihydropyrrolo[2,3-b]quinolin-6-yl)oxy]pentanoate
CID 19975660

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[6-(4-tert-butyl-1,3-oxazol-2-yl)naphthalen-2-yl]oxyhexanoate?
The IUPAC name of ethyl 6-[6-(4-tert-butyl-1,3-oxazol-2-yl)naphthalen-2-yl]oxyhexanoate (CID 10364169) is ethyl 6-[6-(4-tert-butyl-1,3-oxazol-2-yl)naphthalen-2-yl]oxyhexanoate.
What is the SMILES notation for ethyl 6-[6-(4-tert-butyl-1,3-oxazol-2-yl)naphthalen-2-yl]oxyhexanoate?
The canonical SMILES for ethyl 6-[6-(4-tert-butyl-1,3-oxazol-2-yl)naphthalen-2-yl]oxyhexanoate is CCOC(=O)CCCCCOc1ccc2cc(-c3nc(C(C)(C)C)co3)ccc2c1.
What is the InChIKey of ethyl 6-[6-(4-tert-butyl-1,3-oxazol-2-yl)naphthalen-2-yl]oxyhexanoate?
The InChIKey is VDOWMAQEIVOMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO4/c1-5-28-23(27)9-7-6-8-14-29-21-13-12-18-15-20(11-10-19(18)16-21)24-26-22(17-30-24)25(2,3)4/h10-13,15-17H,5-9,14H2,1-4H3.
What are the key properties of ethyl 6-[6-(4-tert-butyl-1,3-oxazol-2-yl)naphthalen-2-yl]oxyhexanoate?
ethyl 6-[6-(4-tert-butyl-1,3-oxazol-2-yl)naphthalen-2-yl]oxyhexanoate has a molecular weight of 409.53 g/mol, XLogP of 6.29, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[6-(4-tert-butyl-1,3-oxazol-2-yl)naphthalen-2-yl]oxyhexanoate is sourced from PubChem (CID 10364169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).