7-[1-(7-oxophenoxazin-3-yl)oxy-2-pentoxyethyl]phenoxazin-3-one

C31H26N2O6 — CID 91028133

IUPAC7-[1-(7-oxophenoxazin-3-yl)oxy-2-pentoxyethyl]phenoxazin-3-one
SMILESCCCCCOCC(Oc1ccc2nc3ccc(=O)cc-3oc2c1)c1ccc2nc3ccc(=O)cc-3oc2c1
InChIInChI=1S/C31H26N2O6/c1-2-3-4-13-36-18-31(19-5-9-23-27(14-19)38-28-15-20(34)6-10-24(28)32-23)37-22-8-12-26-30(17-22)39-29-16-21(35)7-11-25(29)33-26/h5-12,14-17,31H,2-4,13,18H2,1H3
InChIKeyVOEQJAITQJXCGD-UHFFFAOYSA-N
MW522.56 g/mol
LogP6.23
Rot. Bonds9

About 7-[1-(7-oxophenoxazin-3-yl)oxy-2-pentoxyethyl]phenoxazin-3-one

7-[1-(7-oxophenoxazin-3-yl)oxy-2-pentoxyethyl]phenoxazin-3-one (PubChem CID 91028133) has the molecular formula C31H26N2O6 and a molecular weight of 522.56 g/mol. Its IUPAC name is 7-[1-(7-oxophenoxazin-3-yl)oxy-2-pentoxyethyl]phenoxazin-3-one.

Molecular Properties

Compound Name7-[1-(7-oxophenoxazin-3-yl)oxy-2-pentoxyethyl]phenoxazin-3-one
PubChem CID91028133
Molecular FormulaC31H26N2O6
Molecular Weight522.56 g/mol
Exact Mass522.18
IUPAC Name7-[1-(7-oxophenoxazin-3-yl)oxy-2-pentoxyethyl]phenoxazin-3-one
SMILESCCCCCOCC(Oc1ccc2nc3ccc(=O)cc-3oc2c1)c1ccc2nc3ccc(=O)cc-3oc2c1
InChIInChI=1S/C31H26N2O6/c1-2-3-4-13-36-18-31(19-5-9-23-27(14-19)38-28-15-20(34)6-10-24(28)32-23)37-22-8-12-26-30(17-22)39-29-16-21(35)7-11-25(29)33-26/h5-12,14-17,31H,2-4,13,18H2,1H3
InChIKeyVOEQJAITQJXCGD-UHFFFAOYSA-N
XLogP6.23
TPSA104.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.56
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl (7-oxophenoxazin-3-yl) carbonate
CID 4126589
disodium;(7-oxophenoxazin-3-yl) phosphate
CID 171379159
7-chlorophenoxazin-3-one
CID 71114704
7-(3-amino-3,4,4-trimethylhex-5-enoxy)phenoxazin-3-one
CID 177394677
methyl 3-[(7-oxophenoxazin-3-yl)oxymethyl]benzoate
CID 176797652
2-[(7-oxophenoxazin-3-yl)oxymethyl]cyclohexa-2,5-diene-1,4-dione
CID 102224211
7-oxophenoxazine-3-carboxamide
CID 67872147
7-oxophenoxazine-3-carbaldehyde
CID 18627781
7-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]phenoxazin-3-one
CID 177445127
7-(4-hydroxyanilino)phenoxazin-3-one;7-[4-(methoxymethoxy)anilino]phenoxazin-3-one
CID 157403825
bis(4-methyl-7-oxophenoxazin-3-yl) 3-[(2R)-2,3-di(dodecanoyloxy)propyl]pentanedioate
CID 102461753
(7-oxophenoxazin-3-yl) N-[2-[cycloocta-2,3-dien-1-yloxycarbonyl(methyl)amino]ethyl]-N-methylcarbamate
CID 177324221

Frequently Asked Questions

What is the IUPAC name of 7-[1-(7-oxophenoxazin-3-yl)oxy-2-pentoxyethyl]phenoxazin-3-one?
The IUPAC name of 7-[1-(7-oxophenoxazin-3-yl)oxy-2-pentoxyethyl]phenoxazin-3-one (CID 91028133) is 7-[1-(7-oxophenoxazin-3-yl)oxy-2-pentoxyethyl]phenoxazin-3-one.
What is the SMILES notation for 7-[1-(7-oxophenoxazin-3-yl)oxy-2-pentoxyethyl]phenoxazin-3-one?
The canonical SMILES for 7-[1-(7-oxophenoxazin-3-yl)oxy-2-pentoxyethyl]phenoxazin-3-one is CCCCCOCC(Oc1ccc2nc3ccc(=O)cc-3oc2c1)c1ccc2nc3ccc(=O)cc-3oc2c1.
What is the InChIKey of 7-[1-(7-oxophenoxazin-3-yl)oxy-2-pentoxyethyl]phenoxazin-3-one?
The InChIKey is VOEQJAITQJXCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O6/c1-2-3-4-13-36-18-31(19-5-9-23-27(14-19)38-28-15-20(34)6-10-24(28)32-23)37-22-8-12-26-30(17-22)39-29-16-21(35)7-11-25(29)33-26/h5-12,14-17,31H,2-4,13,18H2,1H3.
What are the key properties of 7-[1-(7-oxophenoxazin-3-yl)oxy-2-pentoxyethyl]phenoxazin-3-one?
7-[1-(7-oxophenoxazin-3-yl)oxy-2-pentoxyethyl]phenoxazin-3-one has a molecular weight of 522.56 g/mol, XLogP of 6.23, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(7-oxophenoxazin-3-yl)oxy-2-pentoxyethyl]phenoxazin-3-one is sourced from PubChem (CID 91028133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).