(7-hydroxy-3-oxophenoxazin-1-yl) octanoate

C20H21NO5 — CID 153418757

IUPAC(7-hydroxy-3-oxophenoxazin-1-yl) octanoate
SMILESCCCCCCCC(=O)Oc1cc(=O)cc2oc3cc(O)ccc3nc1-2
InChIInChI=1S/C20H21NO5/c1-2-3-4-5-6-7-19(24)26-18-12-14(23)11-17-20(18)21-15-9-8-13(22)10-16(15)25-17/h8-12,22H,2-7H2,1H3
InChIKeyHARFDRQOIGEZAI-UHFFFAOYSA-N
MW355.39 g/mol
LogP4.26
Rot. Bonds7

About (7-hydroxy-3-oxophenoxazin-1-yl) octanoate

(7-hydroxy-3-oxophenoxazin-1-yl) octanoate (PubChem CID 153418757) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is (7-hydroxy-3-oxophenoxazin-1-yl) octanoate.

Molecular Properties

Compound Name(7-hydroxy-3-oxophenoxazin-1-yl) octanoate
PubChem CID153418757
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name(7-hydroxy-3-oxophenoxazin-1-yl) octanoate
SMILESCCCCCCCC(=O)Oc1cc(=O)cc2oc3cc(O)ccc3nc1-2
InChIInChI=1S/C20H21NO5/c1-2-3-4-5-6-7-19(24)26-18-12-14(23)11-17-20(18)21-15-9-8-13(22)10-16(15)25-17/h8-12,22H,2-7H2,1H3
InChIKeyHARFDRQOIGEZAI-UHFFFAOYSA-N
XLogP4.26
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

11-(7-hydroxy-3-oxophenoxazin-1-yl)undecanoic acid
CID 141033903
(7-hydroxy-4-oxo-2-phenylchromen-5-yl) hexanoate
CID 11035561
(2,3-dihydroxyphenyl) octanoate
CID 174963851
(2-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl) octanoate
CID 15339454
[3,6,7,10,11-penta(undecanoyloxy)triphenylen-2-yl] undecanoate
CID 131883737
[3,6,7,10,11,14,15-hepta(nonanoyloxy)tetraphenylen-2-yl] nonanoate
CID 102175118
[3,6,7,10,11-penta(dodecanoyloxy)triphenylen-2-yl] dodecanoate
CID 101120967
[3,6,7,10,11-penta(nonanoyloxy)triphenylen-2-yl] nonanoate
CID 131883736
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
[2-(2,4-dihydroxyphenyl)-6-nonanoyl-3,5-di(nonanoyloxy)-4-oxochromen-7-yl] nonanoate
CID 68933808
[9-(2-methylpropyl)-7-oxophenoxazin-3-yl] hydrogen carbonate
CID 66588407
[6-heptadecanoyl-3,5-di(heptadecanoyloxy)-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] heptadecanoate
CID 87629436

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-3-oxophenoxazin-1-yl) octanoate?
The IUPAC name of (7-hydroxy-3-oxophenoxazin-1-yl) octanoate (CID 153418757) is (7-hydroxy-3-oxophenoxazin-1-yl) octanoate.
What is the SMILES notation for (7-hydroxy-3-oxophenoxazin-1-yl) octanoate?
The canonical SMILES for (7-hydroxy-3-oxophenoxazin-1-yl) octanoate is CCCCCCCC(=O)Oc1cc(=O)cc2oc3cc(O)ccc3nc1-2.
What is the InChIKey of (7-hydroxy-3-oxophenoxazin-1-yl) octanoate?
The InChIKey is HARFDRQOIGEZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5/c1-2-3-4-5-6-7-19(24)26-18-12-14(23)11-17-20(18)21-15-9-8-13(22)10-16(15)25-17/h8-12,22H,2-7H2,1H3.
What are the key properties of (7-hydroxy-3-oxophenoxazin-1-yl) octanoate?
(7-hydroxy-3-oxophenoxazin-1-yl) octanoate has a molecular weight of 355.39 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-3-oxophenoxazin-1-yl) octanoate is sourced from PubChem (CID 153418757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).