5-[2-[2-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hexylhydrazinyl]ethyl]-1,2-oxazol-3-one

C23H35N3O4 — CID 67640382

IUPAC5-[2-[2-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hexylhydrazinyl]ethyl]-1,2-oxazol-3-one
SMILESCCCCCCN(NCCc1cc(=O)[nH]o1)C1CCc2c(ccc(OC)c2OC)C1
InChIInChI=1S/C23H35N3O4/c1-4-5-6-7-14-26(24-13-12-19-16-22(27)25-30-19)18-9-10-20-17(15-18)8-11-21(28-2)23(20)29-3/h8,11,16,18,24H,4-7,9-10,12-15H2,1-3H3,(H,25,27)
InChIKeyMJWFBUWWQQBXNY-UHFFFAOYSA-N
MW417.55 g/mol
LogP3.47
Rot. Bonds12

About 5-[2-[2-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hexylhydrazinyl]ethyl]-1,2-oxazol-3-one

5-[2-[2-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hexylhydrazinyl]ethyl]-1,2-oxazol-3-one (PubChem CID 67640382) has the molecular formula C23H35N3O4 and a molecular weight of 417.55 g/mol. Its IUPAC name is 5-[2-[2-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hexylhydrazinyl]ethyl]-1,2-oxazol-3-one.

Molecular Properties

Compound Name5-[2-[2-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hexylhydrazinyl]ethyl]-1,2-oxazol-3-one
PubChem CID67640382
Molecular FormulaC23H35N3O4
Molecular Weight417.55 g/mol
Exact Mass417.26
IUPAC Name5-[2-[2-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hexylhydrazinyl]ethyl]-1,2-oxazol-3-one
SMILESCCCCCCN(NCCc1cc(=O)[nH]o1)C1CCc2c(ccc(OC)c2OC)C1
InChIInChI=1S/C23H35N3O4/c1-4-5-6-7-14-26(24-13-12-19-16-22(27)25-30-19)18-9-10-20-17(15-18)8-11-21(28-2)23(20)29-3/h8,11,16,18,24H,4-7,9-10,12-15H2,1-3H3,(H,25,27)
InChIKeyMJWFBUWWQQBXNY-UHFFFAOYSA-N
XLogP3.47
TPSA79.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hexylhydrazinyl]ethyl]-1,2-oxazol-3-one?
The IUPAC name of 5-[2-[2-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hexylhydrazinyl]ethyl]-1,2-oxazol-3-one (CID 67640382) is 5-[2-[2-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hexylhydrazinyl]ethyl]-1,2-oxazol-3-one.
What is the SMILES notation for 5-[2-[2-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hexylhydrazinyl]ethyl]-1,2-oxazol-3-one?
The canonical SMILES for 5-[2-[2-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hexylhydrazinyl]ethyl]-1,2-oxazol-3-one is CCCCCCN(NCCc1cc(=O)[nH]o1)C1CCc2c(ccc(OC)c2OC)C1.
What is the InChIKey of 5-[2-[2-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hexylhydrazinyl]ethyl]-1,2-oxazol-3-one?
The InChIKey is MJWFBUWWQQBXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O4/c1-4-5-6-7-14-26(24-13-12-19-16-22(27)25-30-19)18-9-10-20-17(15-18)8-11-21(28-2)23(20)29-3/h8,11,16,18,24H,4-7,9-10,12-15H2,1-3H3,(H,25,27).
What are the key properties of 5-[2-[2-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hexylhydrazinyl]ethyl]-1,2-oxazol-3-one?
5-[2-[2-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hexylhydrazinyl]ethyl]-1,2-oxazol-3-one has a molecular weight of 417.55 g/mol, XLogP of 3.47, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hexylhydrazinyl]ethyl]-1,2-oxazol-3-one is sourced from PubChem (CID 67640382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).