7-butoxy-1,2-dimethoxy-4-methylphenoxazin-3-one

C19H21NO5 — CID 90435281

IUPAC7-butoxy-1,2-dimethoxy-4-methylphenoxazin-3-one
SMILESCCCCOc1ccc2nc3c(OC)c(OC)c(=O)c(C)c-3oc2c1
InChIInChI=1S/C19H21NO5/c1-5-6-9-24-12-7-8-13-14(10-12)25-17-11(2)16(21)19(23-4)18(22-3)15(17)20-13/h7-8,10H,5-6,9H2,1-4H3
InChIKeyIMBDCIARVYLHBT-UHFFFAOYSA-N
MW343.38 g/mol
LogP3.80
Rot. Bonds6

About 7-butoxy-1,2-dimethoxy-4-methylphenoxazin-3-one

7-butoxy-1,2-dimethoxy-4-methylphenoxazin-3-one (PubChem CID 90435281) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is 7-butoxy-1,2-dimethoxy-4-methylphenoxazin-3-one.

Molecular Properties

Compound Name7-butoxy-1,2-dimethoxy-4-methylphenoxazin-3-one
PubChem CID90435281
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name7-butoxy-1,2-dimethoxy-4-methylphenoxazin-3-one
SMILESCCCCOc1ccc2nc3c(OC)c(OC)c(=O)c(C)c-3oc2c1
InChIInChI=1S/C19H21NO5/c1-5-6-9-24-12-7-8-13-14(10-12)25-17-11(2)16(21)19(23-4)18(22-3)15(17)20-13/h7-8,10H,5-6,9H2,1-4H3
InChIKeyIMBDCIARVYLHBT-UHFFFAOYSA-N
XLogP3.80
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 7-butoxy-1,2-dimethoxy-4-methylphenoxazin-3-one?
The IUPAC name of 7-butoxy-1,2-dimethoxy-4-methylphenoxazin-3-one (CID 90435281) is 7-butoxy-1,2-dimethoxy-4-methylphenoxazin-3-one.
What is the SMILES notation for 7-butoxy-1,2-dimethoxy-4-methylphenoxazin-3-one?
The canonical SMILES for 7-butoxy-1,2-dimethoxy-4-methylphenoxazin-3-one is CCCCOc1ccc2nc3c(OC)c(OC)c(=O)c(C)c-3oc2c1.
What is the InChIKey of 7-butoxy-1,2-dimethoxy-4-methylphenoxazin-3-one?
The InChIKey is IMBDCIARVYLHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5/c1-5-6-9-24-12-7-8-13-14(10-12)25-17-11(2)16(21)19(23-4)18(22-3)15(17)20-13/h7-8,10H,5-6,9H2,1-4H3.
What are the key properties of 7-butoxy-1,2-dimethoxy-4-methylphenoxazin-3-one?
7-butoxy-1,2-dimethoxy-4-methylphenoxazin-3-one has a molecular weight of 343.38 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butoxy-1,2-dimethoxy-4-methylphenoxazin-3-one is sourced from PubChem (CID 90435281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).