[5-butyl-2-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)oxy]phenyl]azanium

C22H20NO4+ — CID 164906789

IUPAC[5-butyl-2-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)oxy]phenyl]azanium
SMILESCCCCc1ccc(Oc2ccc3c4c(cccc24)C(=O)OC3=O)c([NH3+])c1
InChIInChI=1S/C22H19NO4/c1-2-3-5-13-8-10-19(17(23)12-13)26-18-11-9-16-20-14(18)6-4-7-15(20)21(24)27-22(16)25/h4,6-12H,2-3,5,23H2,1H3/p+1
InChIKeyVOEHBGRLRFYNOV-UHFFFAOYSA-O
MW362.41 g/mol
LogP4.16
Rot. Bonds5

About [5-butyl-2-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)oxy]phenyl]azanium

[5-butyl-2-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)oxy]phenyl]azanium (PubChem CID 164906789) has the molecular formula C22H20NO4+ and a molecular weight of 362.41 g/mol. Its IUPAC name is [5-butyl-2-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)oxy]phenyl]azanium.

Molecular Properties

Compound Name[5-butyl-2-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)oxy]phenyl]azanium
PubChem CID164906789
Molecular FormulaC22H20NO4+
Molecular Weight362.41 g/mol
Exact Mass362.14
IUPAC Name[5-butyl-2-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)oxy]phenyl]azanium
SMILESCCCCc1ccc(Oc2ccc3c4c(cccc24)C(=O)OC3=O)c([NH3+])c1
InChIInChI=1S/C22H19NO4/c1-2-3-5-13-8-10-19(17(23)12-13)26-18-11-9-16-20-14(18)6-4-7-15(20)21(24)27-22(16)25/h4,6-12H,2-3,5,23H2,1H3/p+1
InChIKeyVOEHBGRLRFYNOV-UHFFFAOYSA-O
XLogP4.16
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [5-butyl-2-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)oxy]phenyl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-butyl-2-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)oxy]phenyl]azanium?
The IUPAC name of [5-butyl-2-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)oxy]phenyl]azanium (CID 164906789) is [5-butyl-2-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)oxy]phenyl]azanium.
What is the SMILES notation for [5-butyl-2-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)oxy]phenyl]azanium?
The canonical SMILES for [5-butyl-2-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)oxy]phenyl]azanium is CCCCc1ccc(Oc2ccc3c4c(cccc24)C(=O)OC3=O)c([NH3+])c1.
What is the InChIKey of [5-butyl-2-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)oxy]phenyl]azanium?
The InChIKey is VOEHBGRLRFYNOV-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H19NO4/c1-2-3-5-13-8-10-19(17(23)12-13)26-18-11-9-16-20-14(18)6-4-7-15(20)21(24)27-22(16)25/h4,6-12H,2-3,5,23H2,1H3/p+1.
What are the key properties of [5-butyl-2-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)oxy]phenyl]azanium?
[5-butyl-2-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)oxy]phenyl]azanium has a molecular weight of 362.41 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-butyl-2-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)oxy]phenyl]azanium is sourced from PubChem (CID 164906789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).