4-[[(5Z)-5-(3,3-dimethylbutanoylhydrazinylidene)-7,8-dihydro-6H-quinoxalin-2-yl]oxy]butanoic acid

C18H26N4O4 — CID 172963359

IUPAC4-[[(5Z)-5-(3,3-dimethylbutanoylhydrazinylidene)-7,8-dihydro-6H-quinoxalin-2-yl]oxy]butanoic acid
SMILESCC(C)(C)CC(=O)N/N=C1/CCCc2nc(OCCCC(=O)O)cnc21
InChIInChI=1S/C18H26N4O4/c1-18(2,3)10-14(23)22-21-13-7-4-6-12-17(13)19-11-15(20-12)26-9-5-8-16(24)25/h11H,4-10H2,1-3H3,(H,22,23)(H,24,25)/b21-13-
InChIKeyVRASDFUNGMLNDP-BKUYFWCQSA-N
MW362.43 g/mol
LogP2.31
Rot. Bonds7

About 4-[[(5Z)-5-(3,3-dimethylbutanoylhydrazinylidene)-7,8-dihydro-6H-quinoxalin-2-yl]oxy]butanoic acid

4-[[(5Z)-5-(3,3-dimethylbutanoylhydrazinylidene)-7,8-dihydro-6H-quinoxalin-2-yl]oxy]butanoic acid (PubChem CID 172963359) has the molecular formula C18H26N4O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is 4-[[(5Z)-5-(3,3-dimethylbutanoylhydrazinylidene)-7,8-dihydro-6H-quinoxalin-2-yl]oxy]butanoic acid.

Molecular Properties

Compound Name4-[[(5Z)-5-(3,3-dimethylbutanoylhydrazinylidene)-7,8-dihydro-6H-quinoxalin-2-yl]oxy]butanoic acid
PubChem CID172963359
Molecular FormulaC18H26N4O4
Molecular Weight362.43 g/mol
Exact Mass362.20
IUPAC Name4-[[(5Z)-5-(3,3-dimethylbutanoylhydrazinylidene)-7,8-dihydro-6H-quinoxalin-2-yl]oxy]butanoic acid
SMILESCC(C)(C)CC(=O)N/N=C1/CCCc2nc(OCCCC(=O)O)cnc21
InChIInChI=1S/C18H26N4O4/c1-18(2,3)10-14(23)22-21-13-7-4-6-12-17(13)19-11-15(20-12)26-9-5-8-16(24)25/h11H,4-10H2,1-3H3,(H,22,23)(H,24,25)/b21-13-
InChIKeyVRASDFUNGMLNDP-BKUYFWCQSA-N
XLogP2.31
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 4-[[(5Z)-5-(3,3-dimethylbutanoylhydrazinylidene)-7,8-dihydro-6H-quinoxalin-2-yl]oxy]butanoic acid?
The IUPAC name of 4-[[(5Z)-5-(3,3-dimethylbutanoylhydrazinylidene)-7,8-dihydro-6H-quinoxalin-2-yl]oxy]butanoic acid (CID 172963359) is 4-[[(5Z)-5-(3,3-dimethylbutanoylhydrazinylidene)-7,8-dihydro-6H-quinoxalin-2-yl]oxy]butanoic acid.
What is the SMILES notation for 4-[[(5Z)-5-(3,3-dimethylbutanoylhydrazinylidene)-7,8-dihydro-6H-quinoxalin-2-yl]oxy]butanoic acid?
The canonical SMILES for 4-[[(5Z)-5-(3,3-dimethylbutanoylhydrazinylidene)-7,8-dihydro-6H-quinoxalin-2-yl]oxy]butanoic acid is CC(C)(C)CC(=O)N/N=C1/CCCc2nc(OCCCC(=O)O)cnc21.
What is the InChIKey of 4-[[(5Z)-5-(3,3-dimethylbutanoylhydrazinylidene)-7,8-dihydro-6H-quinoxalin-2-yl]oxy]butanoic acid?
The InChIKey is VRASDFUNGMLNDP-BKUYFWCQSA-N. The full InChI is InChI=1S/C18H26N4O4/c1-18(2,3)10-14(23)22-21-13-7-4-6-12-17(13)19-11-15(20-12)26-9-5-8-16(24)25/h11H,4-10H2,1-3H3,(H,22,23)(H,24,25)/b21-13-.
What are the key properties of 4-[[(5Z)-5-(3,3-dimethylbutanoylhydrazinylidene)-7,8-dihydro-6H-quinoxalin-2-yl]oxy]butanoic acid?
4-[[(5Z)-5-(3,3-dimethylbutanoylhydrazinylidene)-7,8-dihydro-6H-quinoxalin-2-yl]oxy]butanoic acid has a molecular weight of 362.43 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5Z)-5-(3,3-dimethylbutanoylhydrazinylidene)-7,8-dihydro-6H-quinoxalin-2-yl]oxy]butanoic acid is sourced from PubChem (CID 172963359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).