methyl 3-[(7-oxophenoxazin-3-yl)oxymethyl]benzoate

C21H15NO5 — CID 176797652

IUPACmethyl 3-[(7-oxophenoxazin-3-yl)oxymethyl]benzoate
SMILESCOC(=O)c1cccc(COc2ccc3nc4ccc(=O)cc-4oc3c2)c1
InChIInChI=1S/C21H15NO5/c1-25-21(24)14-4-2-3-13(9-14)12-26-16-6-8-18-20(11-16)27-19-10-15(23)5-7-17(19)22-18/h2-11H,12H2,1H3
InChIKeyQKSNOBVCONWUQW-UHFFFAOYSA-N
MW361.35 g/mol
LogP3.66
Rot. Bonds4

About methyl 3-[(7-oxophenoxazin-3-yl)oxymethyl]benzoate

methyl 3-[(7-oxophenoxazin-3-yl)oxymethyl]benzoate (PubChem CID 176797652) has the molecular formula C21H15NO5 and a molecular weight of 361.35 g/mol. Its IUPAC name is methyl 3-[(7-oxophenoxazin-3-yl)oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(7-oxophenoxazin-3-yl)oxymethyl]benzoate
PubChem CID176797652
Molecular FormulaC21H15NO5
Molecular Weight361.35 g/mol
Exact Mass361.10
IUPAC Namemethyl 3-[(7-oxophenoxazin-3-yl)oxymethyl]benzoate
SMILESCOC(=O)c1cccc(COc2ccc3nc4ccc(=O)cc-4oc3c2)c1
InChIInChI=1S/C21H15NO5/c1-25-21(24)14-4-2-3-13(9-14)12-26-16-6-8-18-20(11-16)27-19-10-15(23)5-7-17(19)22-18/h2-11H,12H2,1H3
InChIKeyQKSNOBVCONWUQW-UHFFFAOYSA-N
XLogP3.66
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(3-cyano-2-oxochromen-7-yl)oxymethyl]benzoate
CID 66545871
2-[(7-oxophenoxazin-3-yl)oxymethyl]cyclohexa-2,5-diene-1,4-dione
CID 102224211
7-(4-hydroxyanilino)phenoxazin-3-one;7-[4-(methoxymethoxy)anilino]phenoxazin-3-one
CID 157403825
[3-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol;7-[[3-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenoxazin-3-one
CID 158130403
disodium;(7-oxophenoxazin-3-yl) phosphate
CID 171379159
methyl 3-[(4-amino-3-nitrophenoxy)methyl]benzoate
CID 10662091
methyl 3-[[3-[4-(2-amino-2-oxoethoxy)phenyl]-4-oxochromen-7-yl]oxymethyl]benzoate
CID 42606143
methyl 3-[2-(4-phenylmethoxyphenyl)ethyl]benzoate
CID 175245532
methyl 7-[(3-methoxyphenyl)methoxy]-2-oxochromene-3-carboxylate
CID 121297931
methyl 2-[[2-(7-chloroquinolin-2-yl)-1-benzofuran-5-yl]oxymethyl]benzoate
CID 22922169
methyl 3-[[2-(difluoromethyl)phenoxy]methyl]benzoate
CID 155146099
7-[1-(7-oxophenoxazin-3-yl)oxy-2-pentoxyethyl]phenoxazin-3-one
CID 91028133

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(7-oxophenoxazin-3-yl)oxymethyl]benzoate?
The IUPAC name of methyl 3-[(7-oxophenoxazin-3-yl)oxymethyl]benzoate (CID 176797652) is methyl 3-[(7-oxophenoxazin-3-yl)oxymethyl]benzoate.
What is the SMILES notation for methyl 3-[(7-oxophenoxazin-3-yl)oxymethyl]benzoate?
The canonical SMILES for methyl 3-[(7-oxophenoxazin-3-yl)oxymethyl]benzoate is COC(=O)c1cccc(COc2ccc3nc4ccc(=O)cc-4oc3c2)c1.
What is the InChIKey of methyl 3-[(7-oxophenoxazin-3-yl)oxymethyl]benzoate?
The InChIKey is QKSNOBVCONWUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO5/c1-25-21(24)14-4-2-3-13(9-14)12-26-16-6-8-18-20(11-16)27-19-10-15(23)5-7-17(19)22-18/h2-11H,12H2,1H3.
What are the key properties of methyl 3-[(7-oxophenoxazin-3-yl)oxymethyl]benzoate?
methyl 3-[(7-oxophenoxazin-3-yl)oxymethyl]benzoate has a molecular weight of 361.35 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(7-oxophenoxazin-3-yl)oxymethyl]benzoate is sourced from PubChem (CID 176797652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).