carbon dioxide;3-ethyl-5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazole;2-[5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazol-3-yl]propan-2-ol

C56H60N6O7 — CID 159011353

IUPACcarbon dioxide;3-ethyl-5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazole;2-[5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazol-3-yl]propan-2-ol
SMILESCC(C)C(C)(c1ccc(-c2cc(C(C)(C)O)no2)cc1)c1ccc(OCc2ccccn2)cn1.CCc1cc(-c2ccc(C(C)(c3ccc(OCc4ccccn4)cn3)C(C)C)cc2)on1.O=C=O
InChIInChI=1S/C28H31N3O3.C27H29N3O2.CO2/c1-19(2)28(5,25-14-13-23(17-30-25)33-18-22-8-6-7-15-29-22)21-11-9-20(10-12-21)24-16-26(31-34-24)27(3,4)32;1-5-22-16-25(32-30-22)20-9-11-21(12-10-20)27(4,19(2)3)26-14-13-24(17-29-26)31-18-23-8-6-7-15-28-23;2-1-3/h6-17,19,32H,18H2,1-5H3;6-17,19H,5,18H2,1-4H3;
InChIKeyJSNJYSLRPDOKDR-UHFFFAOYSA-N
MW929.13 g/mol
LogP11.55
Rot. Bonds16

About carbon dioxide;3-ethyl-5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazole;2-[5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazol-3-yl]propan-2-ol

carbon dioxide;3-ethyl-5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazole;2-[5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazol-3-yl]propan-2-ol (PubChem CID 159011353) has the molecular formula C56H60N6O7 and a molecular weight of 929.13 g/mol. Its IUPAC name is carbon dioxide;3-ethyl-5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazole;2-[5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazol-3-yl]propan-2-ol.

Molecular Properties

Compound Namecarbon dioxide;3-ethyl-5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazole;2-[5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazol-3-yl]propan-2-ol
PubChem CID159011353
Molecular FormulaC56H60N6O7
Molecular Weight929.13 g/mol
Exact Mass928.45
IUPAC Namecarbon dioxide;3-ethyl-5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazole;2-[5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazol-3-yl]propan-2-ol
SMILESCC(C)C(C)(c1ccc(-c2cc(C(C)(C)O)no2)cc1)c1ccc(OCc2ccccn2)cn1.CCc1cc(-c2ccc(C(C)(c3ccc(OCc4ccccn4)cn3)C(C)C)cc2)on1.O=C=O
InChIInChI=1S/C28H31N3O3.C27H29N3O2.CO2/c1-19(2)28(5,25-14-13-23(17-30-25)33-18-22-8-6-7-15-29-22)21-11-9-20(10-12-21)24-16-26(31-34-24)27(3,4)32;1-5-22-16-25(32-30-22)20-9-11-21(12-10-20)27(4,19(2)3)26-14-13-24(17-29-26)31-18-23-8-6-7-15-28-23;2-1-3/h6-17,19,32H,18H2,1-5H3;6-17,19H,5,18H2,1-4H3;
InChIKeyJSNJYSLRPDOKDR-UHFFFAOYSA-N
XLogP11.55
TPSA176.45 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500929.13
LogP ≤ 511.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze carbon dioxide;3-ethyl-5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazole;2-[5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazol-3-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;3-ethyl-5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazole;2-[5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazol-3-yl]propan-2-ol?
The IUPAC name of carbon dioxide;3-ethyl-5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazole;2-[5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazol-3-yl]propan-2-ol (CID 159011353) is carbon dioxide;3-ethyl-5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazole;2-[5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazol-3-yl]propan-2-ol.
What is the SMILES notation for carbon dioxide;3-ethyl-5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazole;2-[5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazol-3-yl]propan-2-ol?
The canonical SMILES for carbon dioxide;3-ethyl-5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazole;2-[5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazol-3-yl]propan-2-ol is CC(C)C(C)(c1ccc(-c2cc(C(C)(C)O)no2)cc1)c1ccc(OCc2ccccn2)cn1.CCc1cc(-c2ccc(C(C)(c3ccc(OCc4ccccn4)cn3)C(C)C)cc2)on1.O=C=O.
What is the InChIKey of carbon dioxide;3-ethyl-5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazole;2-[5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazol-3-yl]propan-2-ol?
The InChIKey is JSNJYSLRPDOKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3.C27H29N3O2.CO2/c1-19(2)28(5,25-14-13-23(17-30-25)33-18-22-8-6-7-15-29-22)21-11-9-20(10-12-21)24-16-26(31-34-24)27(3,4)32;1-5-22-16-25(32-30-22)20-9-11-21(12-10-20)27(4,19(2)3)26-14-13-24(17-29-26)31-18-23-8-6-7-15-28-23;2-1-3/h6-17,19,32H,18H2,1-5H3;6-17,19H,5,18H2,1-4H3;.
What are the key properties of carbon dioxide;3-ethyl-5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazole;2-[5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazol-3-yl]propan-2-ol?
carbon dioxide;3-ethyl-5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazole;2-[5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazol-3-yl]propan-2-ol has a molecular weight of 929.13 g/mol, XLogP of 11.55, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;3-ethyl-5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazole;2-[5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazol-3-yl]propan-2-ol is sourced from PubChem (CID 159011353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).