methyl 2-(4,5-dibutoxy-2-pyridinyl)-1,3-oxazole-4-carboxylate

C18H24N2O5 — CID 67963632

IUPACmethyl 2-(4,5-dibutoxy-2-pyridinyl)-1,3-oxazole-4-carboxylate
SMILESCCCCOc1cnc(-c2nc(C(=O)OC)co2)cc1OCCCC
InChIInChI=1S/C18H24N2O5/c1-4-6-8-23-15-10-13(19-11-16(15)24-9-7-5-2)17-20-14(12-25-17)18(21)22-3/h10-12H,4-9H2,1-3H3
InChIKeyRSMVBGGKLAIQLW-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.88
Rot. Bonds10

About methyl 2-(4,5-dibutoxy-2-pyridinyl)-1,3-oxazole-4-carboxylate

methyl 2-(4,5-dibutoxy-2-pyridinyl)-1,3-oxazole-4-carboxylate (PubChem CID 67963632) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is methyl 2-(4,5-dibutoxy-2-pyridinyl)-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4,5-dibutoxy-2-pyridinyl)-1,3-oxazole-4-carboxylate
PubChem CID67963632
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Namemethyl 2-(4,5-dibutoxy-2-pyridinyl)-1,3-oxazole-4-carboxylate
SMILESCCCCOc1cnc(-c2nc(C(=O)OC)co2)cc1OCCCC
InChIInChI=1S/C18H24N2O5/c1-4-6-8-23-15-10-13(19-11-16(15)24-9-7-5-2)17-20-14(12-25-17)18(21)22-3/h10-12H,4-9H2,1-3H3
InChIKeyRSMVBGGKLAIQLW-UHFFFAOYSA-N
XLogP3.88
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4,5-dibutoxy-1-hydroxypyridin-1-ium-2-yl)-1,3-oxazole-4-carboxylate
CID 136951760
methyl 2-tetradecoxy-1,3-oxazole-4-carboxylate
CID 169131542
2-(3-butoxy-4-methoxyphenyl)-1,3-oxazole-4-carbonyl bromide
CID 118336542
2-(4,5-dibutoxy-1-oxidopyridin-1-ium-2-yl)-1,3-oxazole-4-carboxylic acid
CID 67963629
ethyl 2-(4-butoxy-3-propan-2-yloxyphenyl)-1,3-oxazole-4-carboxylate
CID 118336683
methyl 2-[2-[2-(acetyloxymethyl)-1,3-oxazol-4-yl]-1,3-oxazol-4-yl]-1,3-oxazole-4-carboxylate
CID 11034970
methyl 2-(sulfanylmethyl)-1,3-oxazole-4-carboxylate
CID 165481835
methyl 2-(1-chloroethyl)-1,3-oxazole-4-carboxylate
CID 131529915
octyl 2-phenyl-1,3-oxazole-4-carboxylate
CID 71458299
methyl 2-(3-aminophenyl)-1,3-oxazole-4-carboxylate
CID 16731543
methyl 2-bromo-5-butoxy-4-methylbenzoate
CID 170777712
methyl 2-bromo-4,6-dibutoxybenzoate
CID 70859460

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4,5-dibutoxy-2-pyridinyl)-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-(4,5-dibutoxy-2-pyridinyl)-1,3-oxazole-4-carboxylate (CID 67963632) is methyl 2-(4,5-dibutoxy-2-pyridinyl)-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-(4,5-dibutoxy-2-pyridinyl)-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-(4,5-dibutoxy-2-pyridinyl)-1,3-oxazole-4-carboxylate is CCCCOc1cnc(-c2nc(C(=O)OC)co2)cc1OCCCC.
What is the InChIKey of methyl 2-(4,5-dibutoxy-2-pyridinyl)-1,3-oxazole-4-carboxylate?
The InChIKey is RSMVBGGKLAIQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-4-6-8-23-15-10-13(19-11-16(15)24-9-7-5-2)17-20-14(12-25-17)18(21)22-3/h10-12H,4-9H2,1-3H3.
What are the key properties of methyl 2-(4,5-dibutoxy-2-pyridinyl)-1,3-oxazole-4-carboxylate?
methyl 2-(4,5-dibutoxy-2-pyridinyl)-1,3-oxazole-4-carboxylate has a molecular weight of 348.40 g/mol, XLogP of 3.88, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4,5-dibutoxy-2-pyridinyl)-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 67963632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).